3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 415195
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H27F3N4O/c1-30-21-7-3-2-6-20(21)29-22(30)16-31-14-4-5-17(15-31)8-13-23(32)28-19-11-9-18(10-12-19)24(25,26)27/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,28,32)
• InChIKey: SWPFEBCLKKKORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4342685
• LogD (pH = 7.4): 4.131258
• Log P: 4.594128
• 摩尔折射率: 119.4669 cm^3
• 极化性: 45.490047 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6