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

• ChemBase编号: 469739
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O2/c1-2-30-23-9-15-27(16-10-23)24(29)21-6-4-12-28(19-21)22-7-13-26(14-8-22)18-20-5-3-11-25-17-20/h3,5,11,17,21-23H,2,4,6-10,12-16,18-19H2,1H3
• InChIKey: VTNRLYLKDHSRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6900733
• LogD (pH = 7.4): -1.7634155
• Log P: 0.91119796
• 摩尔折射率: 120.9625 cm^3
• 极化性: 47.184597 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.31
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6