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

• ChemBase编号: 845029
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H29FN2O/c1-3-4-9-20(24)22(2)16-17-10-13-23(14-11-17)15-12-18-7-5-6-8-19(18)21/h3,5-8,17H,1,4,9-16H2,2H3
• InChIKey: UXOBFVVRMXNHPZ-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-methylpent-4-enamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpent-4-enamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-pentenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43339637
• LogD (pH = 7.4): 2.176097
• Log P: 3.345992
• 摩尔折射率: 97.9854 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8