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

• ChemBase编号: 453026
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N5O/c1-24-21-6-14-27(15-7-21)23(29)20-5-3-11-28(18-20)22-8-12-26(13-9-22)17-19-4-2-10-25-16-19/h2,4,10,16,20-22,24H,3,5-9,11-15,17-18H2,1H3
• InChIKey: IIHVJPKRRBXPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• 别名: N-methyl-1-{[1'-(pyridin-3-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): -7.5964484
• LogD (pH = 7.4): -5.2284503
• Log P: 0.2369621
• 摩尔折射率: 117.8948 cm^3
• 极化性: 46.183357 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