N,N-dimethyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine

• ChemBase编号: 455028
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H39N5O/c1-26(2)22-9-16-28(17-10-22)24(30)21-4-3-13-29(19-21)23-7-14-27(15-8-23)18-20-5-11-25-12-6-20/h5-6,11-12,21-23H,3-4,7-10,13-19H2,1-2H3
• InChIKey: XCTHESPGLBMOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• IUPAC传统名: N,N-dimethyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• 别名: N,N-dimethyl-1-{[1'-(pyridin-4-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.489833
• LogD (pH = 7.4): -4.3410506
• Log P: 0.62001
• 摩尔折射率: 123.1895 cm^3
• 极化性: 48.02698 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.97
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5