4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 528500
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H27ClN4O/c26-22-7-3-19(4-8-22)17-28-23-11-14-30(15-12-23)24-9-5-21(6-10-24)25(31)29-18-20-2-1-13-27-16-20/h1-10,13,16,23,28H,11-12,14-15,17-18H2,(H,29,31)
• InChIKey: LORXSLLBLJWNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-{4-[(4-chlorobenzyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3748437
• LogD (pH = 7.4): 1.4596256
• Log P: 3.6346827
• 摩尔折射率: 126.4912 cm^3
• 极化性: 48.132774 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -6.58
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7