N-{3-[4-({[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 530586
• 分子式: C25H28F3N5O
• 平均质量: 471.5179296
• 单一同位素质量: 471.2245952
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H28F3N5O/c1-32-22-8-7-17(25(26,27)28)13-21(22)31-23(32)15-29-18-9-11-33(12-10-18)20-4-2-3-19(14-20)30-24(34)16-5-6-16/h2-4,7-8,13-14,16,18,29H,5-6,9-12,15H2,1H3,(H,30,34)
• InChIKey: SCJOWNXKUFFDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[4-({[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}amino)-1-piperidinyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2315122
• LogD (pH = 7.4): 2.9447517
• Log P: 3.9279768
• 摩尔折射率: 126.6257 cm^3
• 极化性: 47.761326 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 3.44
• LOG S: -7.05
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6