2-(benzyloxy)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 576087
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)COCc2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)13-18-21-22-20(24(18)3)17-10-7-11-25(12-17)19(26)15-27-14-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3
• InChIKey: CUJBPGXECNSIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(5-{1-[(benzyloxy)acetyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 19.801422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36224613
• LogD (pH = 7.4): 0.6242204
• Log P: 0.67540735
• 摩尔折射率: 107.3456 cm^3
• 极化性: 40.569485 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7