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

• ChemBase编号: 817675
• 分子式: C23H25F3N4O
• 平均质量: 430.4660096
• 单一同位素质量: 430.1980461
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25F3N4O/c24-23(25,26)17-8-10-18(11-9-17)27-22(31)12-7-16-4-3-13-30(14-16)15-21-28-19-5-1-2-6-20(19)29-21/h1-2,5-6,8-11,16H,3-4,7,12-15H2,(H,27,31)(H,28,29)
• InChIKey: HXYMRPQZLDIWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3957915
• LogD (pH = 7.4): 4.0238504
• Log P: 4.370452
• 摩尔折射率: 114.5702 cm^3
• 极化性: 43.734016 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.91
• LOG S: -6.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6