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

• ChemBase编号: 507888
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H26FN3O2/c1-15-18(10-11-23-15)21(27)25-12-4-5-16(14-25)8-9-20(26)24-13-17-6-2-3-7-19(17)22/h2-3,6-7,10-11,16,23H,4-5,8-9,12-14H2,1H3,(H,24,26)
• InChIKey: STDFEUNSPJFVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.593386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6188264
• LogD (pH = 7.4): 2.6188266
• Log P: 2.6188266
• 摩尔折射率: 103.8672 cm^3
• 极化性: 38.954197 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: 1.13
• LOG S: -2.87
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6