1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 360507
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C(O)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C(O)C)NCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-15(25)20(27)24-12-7-18(8-13-24)23-10-5-16(6-11-23)19(26)22-14-17-4-2-3-9-21-17/h2-4,9,15-16,18,25H,5-8,10-14H2,1H3,(H,22,26)
• InChIKey: JOWPOWZOQRHJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.053966
• LogD (pH = 7.4): -2.5794
• Log P: -0.7264972
• 摩尔折射率: 102.9408 cm^3
• 极化性: 40.17049 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.6
• LOG S: -1.43
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5