2-(3-chlorophenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 626180
• 分子式: C27H31ClN4O
• 平均质量: 463.01424
• 单一同位素质量: 462.21863931
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C27H31ClN4O/c1-20(16-22-5-3-13-29-19-22)30-25-11-14-32(15-12-25)26-9-7-24(8-10-26)31-27(33)18-21-4-2-6-23(28)17-21/h2-10,13,17,19-20,25,30H,11-12,14-16,18H2,1H3,(H,31,33)
• InChIKey: PIIFCGSDLVXFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3799415
• LogD (pH = 7.4): 2.0390623
• Log P: 4.6131797
• 摩尔折射率: 136.6622 cm^3
• 极化性: 51.954117 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -6.46
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8