5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 402786
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H30N4O3/c26-19-6-5-16(14-22-19)20(27)24-12-7-18(8-13-24)25-11-3-4-17(15-25)21(28)23-9-1-2-10-23/h5-6,14,17-18H,1-4,7-13,15H2,(H,22,26)
• InChIKey: LMZCGQGGVJIXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.623708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9941995
• LogD (pH = 7.4): -2.7199457
• Log P: -0.8181127
• 摩尔折射率: 108.4957 cm^3
• 极化性: 41.1803 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.0
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3