N-(3-chloro-4-fluorophenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 499143
• 分子式: C20H23ClFN3O2
• 平均质量: 391.8669232
• 单一同位素质量: 391.14628289
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)c([nH]cc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C20H23ClFN3O2/c1-13-16(6-9-23-13)20(27)25-10-7-14(8-11-25)2-5-19(26)24-15-3-4-18(22)17(21)12-15/h3-4,6,9,12,14,23H,2,5,7-8,10-11H2,1H3,(H,24,26)
• InChIKey: JWRWYCRLGZVPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.0815935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4380128
• LogD (pH = 7.4): 3.4380128
• Log P: 3.438013
• 摩尔折射率: 105.6948 cm^3
• 极化性: 39.0479 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5