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

• ChemBase编号: 565906
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)(CC)C
• Canonical SMILES: CCC1(C)CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H40N4O/c1-3-25(2)10-16-28(17-11-25)24(30)22-7-5-13-29(20-22)23-8-14-27(15-9-23)19-21-6-4-12-26-18-21/h4,6,12,18,22-23H,3,5,7-11,13-17,19-20H2,1-2H3
• InChIKey: YEPRBWNDKMSVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-ethyl-4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(4-ethyl-4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-ethyl-4-methylpiperidin-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): -2.1260664
• LogD (pH = 7.4): -0.19940844
• Log P: 2.475205
• 摩尔折射率: 123.5051 cm^3
• 极化性: 48.346775 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: 3.47
• LOG S: -3.87
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5