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

• ChemBase编号: 677540
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H33FN2O2/c1-27(25(29)14-11-20-9-12-23(26)13-10-20)18-21-6-5-16-28(19-21)17-15-22-7-3-4-8-24(22)30-2/h3-4,7-10,12-13,21H,5-6,11,14-19H2,1-2H3
• InChIKey: ZXXMAQOPOCLYAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0521234
• LogD (pH = 7.4): 2.6714451
• Log P: 4.2231007
• 摩尔折射率: 119.7997 cm^3
• 极化性: 46.116714 Å^3
• 极化表面积: 32.78 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: 4.94
• LOG S: -4.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8