benzyl 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 535812
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)OCc2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-18(23(17)3)16-9-11-24(12-10-16)19(25)26-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
• InChIKey: LCTJTDWAOCXBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: benzyl 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2740198
• LogD (pH = 7.4): 1.2615732
• Log P: 1.3129126
• 摩尔折射率: 102.6698 cm^3
• 极化性: 38.72999 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.14
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6