4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 648731
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H28N4O3/c1-22-13-20-21-17(22)11-14-7-9-23(10-8-14)12-15-5-6-16(24-2)19(26-4)18(15)25-3/h5-6,13-14H,7-12H2,1-4H3
• InChIKey: BVMYEFANNSFAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1910348
• LogD (pH = 7.4): 0.5574947
• Log P: 1.1677516
• 摩尔折射率: 102.87 cm^3
• 极化性: 38.79142 Å^3
• 极化表面积: 61.64 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.51
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7