N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 381376
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H30N4O3S/c1-25(2)22-23-14-18(30-22)15-26-9-7-16(8-10-26)3-6-21(27)24-17-4-5-19-20(13-17)29-12-11-28-19/h4-5,13-14,16H,3,6-12,15H2,1-2H3,(H,24,27)
• InChIKey: KIMQZCDXISRZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.2878 cm^3
• Polarizability: 45.409374 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.302239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2897291
• LogD (pH = 7.4): 2.043605
• Log P: 3.1518838

供应商提供(Chembridge)

• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -4.93