4-(4-{[(4-chlorophenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide

• ChemBase编号: 428477
• 分子式: C29H33ClN4O
• 平均质量: 489.05152
• 单一同位素质量: 488.23428938
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NC(c3ccc(cc3)Cl)c3ccncc3)CC2)cc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C29H33ClN4O/c30-24-9-5-21(6-10-24)28(22-13-17-31-18-14-22)32-26-15-19-34(20-16-26)27-11-7-23(8-12-27)29(35)33-25-3-1-2-4-25/h5-14,17-18,25-26,28,32H,1-4,15-16,19-20H2,(H,33,35)
• InChIKey: GOUAGVTYKKGYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-chlorophenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• IUPAC传统名: 4-(4-{[(4-chlorophenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)-N-cyclopentylbenzamide
• 别名: 4-(4-{[(4-chlorophenyl)(4-pyridinyl)methyl]amino}-1-piperidinyl)-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1094666
• LogD (pH = 7.4): 3.698519
• Log P: 5.0491514
• 摩尔折射率: 142.5746 cm^3
• 极化性: 54.771477 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.64
• LOG S: -7.19
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7