N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 680072
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(F)cc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CCCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c1-25-14-4-2-3-7-21(25)22(27)26(17-19-6-5-13-24-16-19)15-12-18-8-10-20(23)11-9-18/h5-6,8-11,13,16,21H,2-4,7,12,14-15,17H2,1H3
• InChIKey: YRKCAZHRCMEQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(3-pyridinylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7801073
• LogD (pH = 7.4): 2.5946121
• Log P: 3.4780903
• 摩尔折射率: 106.2163 cm^3
• 极化性: 40.931236 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6