3-(3,4-difluorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide

• ChemBase编号: 537248
• 分子式: C24H29F3N2O
• 平均质量: 418.4950696
• 单一同位素质量: 418.22319822
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1cc(c(cc1)F)F
• Canonical SMILES: CN(C(=O)CCc1ccc(c(c1)F)F)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H29F3N2O/c1-28(24(30)11-9-18-8-10-22(26)23(27)15-18)16-19-5-4-13-29(17-19)14-12-20-6-2-3-7-21(20)25/h2-3,6-8,10,15,19H,4-5,9,11-14,16-17H2,1H3
• InChIKey: WFKAXZLBRWQXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• 别名: 3-(3,4-difluorophenyl)-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.67712
• LogD (pH = 7.4): 3.3966227
• Log P: 4.666176
• 摩尔折射率: 113.7693 cm^3
• 极化性: 42.943928 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: 4.26
• LOG S: -5.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8