N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpent-4-enamide

• ChemBase编号: 725747
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H29FN2O/c1-3-4-11-20(24)22(2)15-17-8-7-13-23(16-17)14-12-18-9-5-6-10-19(18)21/h3,5-6,9-10,17H,1,4,7-8,11-16H2,2H3
• InChIKey: PSMLSMYAUMKCMI-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-methylpent-4-enamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpent-4-enamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-pentenamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3984927
• LogD (pH = 7.4): 2.1179955
• Log P: 3.387549
• 摩尔折射率: 97.8866 cm^3
• 极化性: 37.44765 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8