1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 632646
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(c(cc(c2)Cl)OC)OC)CC1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2nncn2C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-21-11-19-20-17(21)12-4-6-22(7-5-12)10-13-8-14(18)9-15(23-2)16(13)24-3/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: RVYXJJSABQYUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.121117845
• LogD (pH = 7.4): 1.4568208
• Log P: 1.7408661
• 摩尔折射率: 96.6365 cm^3
• 极化性: 36.309616 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5