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

• ChemBase编号: 419704
• 分子式: C25H33FN2O
• 平均质量: 396.5407232
• 单一同位素质量: 396.25769191
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1c(C)cccc1
• Canonical SMILES: CN(C(=O)CCc1ccccc1C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C25H33FN2O/c1-20-8-3-4-10-22(20)13-14-25(29)27(2)18-21-9-7-16-28(19-21)17-15-23-11-5-6-12-24(23)26/h3-6,8,10-12,21H,7,9,13-19H2,1-2H3
• InChIKey: IAFCBLYBABTMSQ-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-methyl-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(2-methylphenyl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9051375
• LogD (pH = 7.4): 3.6246402
• Log P: 4.8941936
• 摩尔折射率: 118.3777 cm^3
• 极化性: 45.371613 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8