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

• ChemBase编号: 596524
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-24-21-6-15-27(16-7-21)23(29)20-3-2-12-28(18-20)22-8-13-26(14-9-22)17-19-4-10-25-11-5-19/h4-5,10-11,20-22,24H,2-3,6-9,12-18H2,1H3
• InChIKey: JKSPOKJMCJWOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• 别名: N-methyl-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: 1
• LogD (pH = 5.5): -7.6860604
• LogD (pH = 7.4): -5.256982
• Log P: 0.2369621
• 摩尔折射率: 117.8948 cm^3
• 极化性: 46.183098 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 0.75
• LOG S: -1.45
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5