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

• ChemBase编号: 400778
• 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)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N5O/c24-15-19-5-13-27(14-6-19)23(29)21-4-2-10-28(18-21)22-7-11-26(12-8-22)17-20-3-1-9-25-16-20/h1,3,9,16,19,21-22H,2,4-8,10-15,17-18,24H2
• InChIKey: ZELJQDKVJKGZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.3518543
• LogD (pH = 7.4): -4.812708
• Log P: 0.26498246
• 摩尔折射率: 117.9382 cm^3
• 极化性: 46.183357 Å^3
• 极化表面积: 65.7 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: 0.78
• LOG S: -1.48
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 5