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

• ChemBase编号: 713817
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C20H28N4O3/c1-15(25)20(27)23-10-6-18(7-11-23)24-9-3-5-17(14-24)19(26)22-13-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-14H2,1H3,(H,22,26)
• InChIKey: UKCMBRXQKPNMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.294252
• LogD (pH = 7.4): -1.5713173
• Log P: -0.11435816
• 摩尔折射率: 102.4589 cm^3
• 极化性: 39.625694 Å^3
• 极化表面积: 82.61 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: -1.22
• LOG S: -0.88
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5