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

• ChemBase编号: 474031
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(17-20-6-4-3-5-7-20)24(28)11-8-19-12-14-27(15-13-19)18-21-9-10-22(29-2)16-23(21)25/h3-7,9-10,16,19H,8,11-15,17-18H2,1-2H3
• InChIKey: HANMCQFGHLSVAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4515287
• LogD (pH = 7.4): 3.2207928
• Log P: 3.9708366
• 摩尔折射率: 115.0665 cm^3
• 极化性: 44.34589 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7