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

• ChemBase ID: 755834
• Molecular Formular: C32H39N3O4
• Molecular Mass: 529.66976
• Monoisotopic Mass: 529.29405674
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CC2Oc3c(OC2)cccc3)cc2c(n1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2ccc(cc2cc1CN(C(=O)C1CCCCC1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C32H39N3O4/c1-22-11-12-28-24(17-22)18-25(31(33-28)34-15-13-26(36)14-16-34)19-35(32(37)23-7-3-2-4-8-23)20-27-21-38-29-9-5-6-10-30(29)39-27/h5-6,9-12,17-18,23,26-27,36H,2-4,7-8,13-16,19-21H2,1H3
• InChIKey: ASYWRXXTLVPULJ-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}cyclohexanecarboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.953555
• LogD (pH = 7.4): 5.3139353
• Log P: 5.3212967
• Molar Refractivity: 152.2196 cm^3
• Polarizability: 59.89477 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.79
• LOG S: -6.85
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6