1-[4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 448719
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)CC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cn1nnc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-14-20-18-5-3-4-6-19(18)25(14)13-17-12-24(22-21-17)11-16-7-9-23(10-8-16)15(2)26/h3-6,12,16H,7-11,13H2,1-2H3
• InChIKey: QITPDDIZCWREEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethanone
• 别名: 1-({1-[(1-acetylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52200514
• LogD (pH = 7.4): 1.1520672
• Log P: 1.1734753
• 摩尔折射率: 110.197 cm^3
• 极化性: 38.822613 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4