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

• ChemBase编号: 847443
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(nc2c([nH]1)cccc2)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24F2N4O/c23-17-9-7-16(12-18(17)24)13-25-21(29)10-8-15-4-3-11-28(14-15)22-26-19-5-1-2-6-20(19)27-22/h1-2,5-7,9,12,15H,3-4,8,10-11,13-14H2,(H,25,29)(H,26,27)
• InChIKey: QBJKFWXECMVMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-yl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-yl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(1H-benzimidazol-2-yl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.294207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.595958
• LogD (pH = 7.4): 4.2401185
• Log P: 4.262643
• 摩尔折射率: 108.1157 cm^3
• 极化性: 41.731976 Å^3
• 极化表面积: 61.02 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: 4.46
• LOG S: -6.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6