N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 412953
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O/c1-30(23(32)19-7-8-21-22(13-19)29-16-28-21)14-18-5-3-10-31(15-18)11-9-17-4-2-6-20(12-17)24(25,26)27/h2,4,6-8,12-13,16,18H,3,5,9-11,14-15H2,1H3,(H,28,29)
• InChIKey: KUJKDALOPLHGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68405896
• LogD (pH = 7.4): 2.3690958
• Log P: 3.9774427
• 摩尔折射率: 119.3519 cm^3
• 极化性: 45.29806 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6