2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 504243
• 分子式: C23H28ClN3O
• 平均质量: 397.94092
• 单一同位素质量: 397.19209021
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H28ClN3O/c24-20-8-6-18(7-9-20)23(28)19-4-3-13-27(16-19)22-10-14-26(15-11-22)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,22H,3-4,10-11,13-17H2
• InChIKey: JMVGPHMZIBWYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: (4-chlorophenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.452297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.002625324
• LogD (pH = 7.4): 1.741899
• Log P: 3.39255
• 摩尔折射率: 114.2225 cm^3
• 极化性: 44.636658 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5