N,N-dimethyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 740066
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(c3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-21(2)20(26)24-13-9-17(10-14-24)19(25)23-12-6-11-22(15-16-23)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
• InChIKey: MSZQELIHTIDJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9590186
• LogD (pH = 7.4): 1.0414313
• Log P: 1.0425901
• 摩尔折射率: 104.1409 cm^3
• 极化性: 39.348755 Å^3
• 极化表面积: 47.1 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: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2