N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 385582
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(NC(=O)c4cc5c(OCO5)cc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C29H29N5O3/c35-29(22-5-10-27-28(18-22)37-20-36-27)32-24-6-8-25(9-7-24)33-15-11-23(12-16-33)30-19-21-3-1-4-26(17-21)34-14-2-13-31-34/h1-10,13-14,17-18,23,30H,11-12,15-16,19-20H2,(H,32,35)
• InChIKey: NNNPSRIWIKMOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{4-[4-({[3-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(4-{[3-(1H-pyrazol-1-yl)benzyl]amino}-1-piperidinyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.646175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0340129
• LogD (pH = 7.4): 1.8437902
• Log P: 4.250458
• 摩尔折射率: 144.9177 cm^3
• 极化性: 55.055374 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.42
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7