N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 775949
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-2-17-7-9-20(26-17)22(29)27-11-3-4-15(14-27)6-10-21(28)25-13-16-5-8-18(23)19(24)12-16/h5,7-9,12,15,26H,2-4,6,10-11,13-14H2,1H3,(H,25,28)
• InChIKey: NUBQSFZRTLQNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.69787
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.204052
• LogD (pH = 7.4): 3.204052
• Log P: 3.2040522
• 摩尔折射率: 108.4851 cm^3
• 极化性: 40.49944 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7