1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 646871
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCO)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c25-12-7-19(26)23-10-5-18(6-11-23)24-9-2-4-17(15-24)20(27)22-14-16-3-1-8-21-13-16/h1,3,8,13,17-18,25H,2,4-7,9-12,14-15H2,(H,22,27)
• InChIKey: BYSRRXIDGQASRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.43406
• LogD (pH = 7.4): -3.0844908
• Log P: -0.9838131
• 摩尔折射率: 103.5145 cm^3
• 极化性: 40.169662 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.31
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6