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

• ChemBase编号: 779294
• 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(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCN1CCCC1
• InChI: InChI=1S/C23H37N5O/c29-23(25-11-17-26-12-1-2-13-26)21-4-3-14-28(19-21)22-7-15-27(16-8-22)18-20-5-9-24-10-6-20/h5-6,9-10,21-22H,1-4,7-8,11-19H2,(H,25,29)
• InChIKey: RATDREQBQAAOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.027168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7043576
• LogD (pH = 7.4): -3.017295
• Log P: 0.7939698
• 摩尔折射率: 118.4018 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: 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