2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 415914
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H23N7O/c1-24-9-6-16-18(21-13-20-16)19(24)7-10-25(11-8-19)17(27)12-26-22-14-4-2-3-5-15(14)23-26/h2-5,13H,6-12H2,1H3,(H,20,21)
• InChIKey: UXMRORUECQNELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4786128
• LogD (pH = 7.4): -0.07259148
• Log P: 0.2785924
• 摩尔折射率: 113.13 cm^3
• 极化性: 39.78456 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2