1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 736327
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: N1(CC(C(=O)NCCN2CCCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCN1CCCC1
• InChI: InChI=1S/C23H37N5O/c29-23(25-10-16-26-11-1-2-12-26)21-6-4-13-28(19-21)22-7-14-27(15-8-22)18-20-5-3-9-24-17-20/h3,5,9,17,21-22H,1-2,4,6-8,10-16,18-19H2,(H,25,29)
• InChIKey: QUGRCJWDSLCCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-[2-(pyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(pyridin-3-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.011732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.6149135
• LogD (pH = 7.4): -2.9892638
• Log P: 0.7939698
• 摩尔折射率: 118.4018 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.45
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7