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

• ChemBase编号: 395717
• 分子式: C24H30F2N2O
• 平均质量: 400.5046064
• 单一同位素质量: 400.23262003
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1ccccc1F)C
• InChI: InChI=1S/C24H30F2N2O/c1-27(24(29)13-10-21-6-2-3-7-23(21)26)17-20-5-4-15-28(18-20)16-14-19-8-11-22(25)12-9-19/h2-3,6-9,11-12,20H,4-5,10,13-18H2,1H3
• InChIKey: PYKAFPKIRLJGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• 别名: 3-(2-fluorophenyl)-N-({1-[2-(4-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): 1.3133093
• LogD (pH = 7.4): 2.897929
• Log P: 4.523474
• 摩尔折射率: 113.5529 cm^3
• 极化性: 43.25246 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: 4.18
• LOG S: -5.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8