N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase ID: 436657
• Molecular Formular: C31H33N3O4S
• Molecular Mass: 543.67642
• Monoisotopic Mass: 543.21917755
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CC2Oc3c(OC2)cccc3)cc2c(n1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2ccc(cc2cc1CN(C(=O)Cc1cscc1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C31H33N3O4S/c1-21-6-7-27-23(14-21)16-24(31(32-27)33-11-8-25(35)9-12-33)17-34(30(36)15-22-10-13-39-20-22)18-26-19-37-28-4-2-3-5-29(28)38-26/h2-7,10,13-14,16,20,25-26,35H,8-9,11-12,15,17-19H2,1H3
• InChIKey: ACSNBAMOTSJJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.454836
• LogD (pH = 7.4): 4.815215
• Log P: 4.822576
• Molar Refractivity: 152.8451 cm^3
• Polarizability: 59.65072 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -8.1
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7