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

• ChemBase编号: 355897
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H33FN2O2/c1-27(25(29)14-9-20-7-12-24(30-2)13-8-20)18-22-4-3-16-28(19-22)17-15-21-5-10-23(26)11-6-21/h5-8,10-13,22H,3-4,9,14-19H2,1-2H3
• InChIKey: VIHKCTPFTMAAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0129361
• LogD (pH = 7.4): 2.5975559
• Log P: 4.2231007
• 摩尔折射率: 119.7997 cm^3
• 极化性: 46.115513 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: 3.96
• LOG S: -4.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8