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

• ChemBase编号: 656483
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H26FN3O2/c1-24-12-5-9-19(24)21(27)25-13-4-6-16(15-25)10-11-20(26)23-14-17-7-2-3-8-18(17)22/h2-3,5,7-9,12,16H,4,6,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: PWLUZFHSUFVFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5629425
• LogD (pH = 7.4): 2.5629425
• Log P: 2.5629425
• 摩尔折射率: 103.4917 cm^3
• 极化性: 38.95097 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6