3-({4-[3-(4-ethylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 584777
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)CC
• Canonical SMILES: CCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O/c1-2-20-7-15-27(16-8-20)24(29)22-6-4-12-28(19-22)23-9-13-26(14-10-23)18-21-5-3-11-25-17-21/h3,5,11,17,20,22-23H,2,4,6-10,12-16,18-19H2,1H3
• InChIKey: NKQJZVPCCKYCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-ethylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(4-ethylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-ethylpiperidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4261136
• LogD (pH = 7.4): -0.49945557
• Log P: 2.1751578
• 摩尔折射率: 119.03 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 39.68 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: 2.93
• LOG S: -3.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5