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

• ChemBase编号: 661409
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-17(8-9-24-14)21(28)26-10-2-3-15(13-26)5-7-20(27)25-12-16-4-6-18(22)19(23)11-16/h4,6,8-9,11,15,24H,2-3,5,7,10,12-13H2,1H3,(H,25,27)
• InChIKey: AXPHMJZCTACOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7615285
• LogD (pH = 7.4): 2.7615285
• Log P: 2.7615287
• 摩尔折射率: 104.0836 cm^3
• 极化性: 38.67044 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.97
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6