1-(2,3-dimethylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 344778
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(n(cnn1)CCC)CNC1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H29N5/c1-4-10-24-14-21-22-19(24)13-20-17-8-11-23(12-9-17)18-7-5-6-15(2)16(18)3/h5-7,14,17,20H,4,8-13H2,1-3H3
• InChIKey: XNSODKYZTFANGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3223959
• LogD (pH = 7.4): 2.0576134
• Log P: 2.5736148
• 摩尔折射率: 102.0053 cm^3
• 极化性: 37.82193 Å^3
• 极化表面积: 45.98 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.56
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6