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

• ChemBase编号: 404470
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2cnc(N3CCC(=O)NCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)12-18(26)17-4-3-9-25(14-17)21(28)16-5-6-19(23-13-16)24-10-7-20(27)22-8-11-24/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: UAFQTYNLTITSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.682987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6227707
• LogD (pH = 7.4): 1.7058612
• Log P: 1.707039
• 摩尔折射率: 108.6044 cm^3
• 极化性: 40.87446 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.8
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5