4-acetyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 709564
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1ccc(C(=O)N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N4O3/c1-16-5-3-10-25(15-16)20(27)18-6-8-19(9-7-18)22-21(28)24-12-4-11-23(13-14-24)17(2)26/h6-9,16H,3-5,10-15H2,1-2H3,(H,22,28)
• InChIKey: DGKSCWUHTRPRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.823704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97206753
• LogD (pH = 7.4): 0.9720663
• Log P: 0.97206783
• 摩尔折射率: 110.0632 cm^3
• 极化性: 41.04465 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.65
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2