N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanecarboxamide

• ChemBase编号: 379276
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: C(=O)(C1CC1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)C1CC1
• InChI: InChI=1S/C19H27FN2O/c1-21(19(23)17-8-9-17)13-15-5-4-11-22(14-15)12-10-16-6-2-3-7-18(16)20/h2-3,6-7,15,17H,4-5,8-14H2,1H3
• InChIKey: GSNHWEHVJIUNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopropanecarboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1073962
• LogD (pH = 7.4): 1.6121066
• Log P: 2.88166
• 摩尔折射率: 91.4128 cm^3
• 极化性: 35.11952 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6