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

• ChemBase编号: 376165
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)C(=O)CCc1ccccc1
• Canonical SMILES: CN(C(=O)C(=O)CCc1ccccc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O2/c1-27(25(30)24(29)14-13-20-8-3-2-4-9-20)18-21-10-7-16-28(19-21)17-15-22-11-5-6-12-23(22)26/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3
• InChIKey: JKWJECJZNUUZCQ-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-2-oxo-4-phenylbutanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-4-phenylbutanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 19.458767
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2317598
• LogD (pH = 7.4): 3.9923215
• Log P: 4.669992
• 摩尔折射率: 118.6825 cm^3
• 极化性: 45.514496 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9