3-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 323501
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(C(Cc2c(F)cccc2)C)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(Cc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2/c1-18(16-20-6-3-4-9-23(20)25)27-14-12-19(13-15-27)10-11-24(28)26-21-7-5-8-22(17-21)29-2/h3-9,17-19H,10-16H2,1-2H3,(H,26,28)
• InChIKey: FZFJRRUYCKLWBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4647814
• LogD (pH = 7.4): 2.9663432
• Log P: 4.745492
• 摩尔折射率: 116.2894 cm^3
• 极化性: 44.264614 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.82
• LOG S: -5.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7