1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 858107
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2cnc(N3CC(=O)N(CC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)11-18(26)17-5-4-8-25(13-17)21(28)16-6-7-19(22-12-16)24-10-9-23(3)20(27)14-24/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3
• InChIKey: VWWYJWJALVLEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• 别名: 1-methyl-4-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.527819
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6235473
• LogD (pH = 7.4): 1.6927392
• Log P: 1.6937023
• 摩尔折射率: 108.8017 cm^3
• 极化性: 40.874184 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.33
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5