N3-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 826374
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O2/c1-24-13-5-4-11(17(18,19)20)7-12(13)23-14(24)8-22-15(26)10-3-2-6-25(9-10)16(21)27/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,21,27)(H,22,26)
• InChIKey: WVQSAIMBZCHKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.01562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8540747
• LogD (pH = 7.4): 0.9138597
• Log P: 0.9146921
• 摩尔折射率: 91.6033 cm^3
• 极化性: 35.0953 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.51
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4