N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 647023
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: C(=O)(C1N(C)CCCCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H36FN3O/c1-25-14-7-3-4-10-22(25)23(28)26(2)18-19-11-15-27(16-12-19)17-13-20-8-5-6-9-21(20)24/h5-6,8-9,19,22H,3-4,7,10-18H2,1-2H3
• InChIKey: YRLCHNLMVVGFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylazepane-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2149744
• LogD (pH = 7.4): 1.2960923
• Log P: 3.4586966
• 摩尔折射率: 114.0297 cm^3
• 极化性: 44.012253 Å^3
• 极化表面积: 26.79 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: 4.29
• LOG S: -2.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6