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

• ChemBase编号: 856122
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O3/c1-31-22-9-4-6-19(16-22)12-14-25(30)28-15-5-7-20(18-28)11-13-24(29)27-17-21-8-2-3-10-23(21)26/h2-4,6,8-10,16,20H,5,7,11-15,17-18H2,1H3,(H,27,29)
• InChIKey: SOCKJEYEQSRRGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9774475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6064436
• LogD (pH = 7.4): 3.6064441
• Log P: 3.6064441
• 摩尔折射率: 119.0743 cm^3
• 极化性: 45.879696 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.92
• LOG S: -5.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8