4-methyl-N-[1-(2-phenoxyacetyl)azepan-3-yl]piperazine-1-carboxamide

• ChemBase编号: 515482
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(CC1)C)NC1CN(C(=O)COc2ccccc2)CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)NC1CCCCN(C1)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c1-22-11-13-23(14-12-22)20(26)21-17-7-5-6-10-24(15-17)19(25)16-27-18-8-3-2-4-9-18/h2-4,8-9,17H,5-7,10-16H2,1H3,(H,21,26)
• InChIKey: NEFKDGBPQNNYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(2-phenoxyacetyl)azepan-3-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(2-phenoxyacetyl)azepan-3-yl]piperazine-1-carboxamide
• 别名: 4-methyl-N-[1-(phenoxyacetyl)azepan-3-yl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70280725
• LogD (pH = 7.4): 0.6752229
• Log P: 0.8268896
• 摩尔折射率: 103.9474 cm^3
• 极化性: 40.419167 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4