N-(2-fluoro-4-methoxyphenyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carboxamide

• ChemBase编号: 489551
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H28FN3O3/c1-27-16-5-6-18(17(21)14-16)22-20(26)24-12-8-15(9-13-24)4-7-19(25)23-10-2-3-11-23/h5-6,14-15H,2-4,7-13H2,1H3,(H,22,26)
• InChIKey: DFHHKAVDIBOERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0622807
• LogD (pH = 7.4): 2.0622575
• Log P: 2.0622811
• 摩尔折射率: 102.7853 cm^3
• 极化性: 38.57961 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.640761

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5