N-{[3-cyclopropyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 390431
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(n(nc(n1)C1CC1)c1cc(ccc1)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1nc(nn1c1cccc(c1)C)C1CC1)C
• InChI: InChI=1S/C20H29N5/c1-15-5-4-6-18(13-15)25-19(21-20(22-25)16-7-8-16)14-24(3)17-9-11-23(2)12-10-17/h4-6,13,16-17H,7-12,14H2,1-3H3
• InChIKey: XTNDROYLMMCLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-cyclopropyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[5-cyclopropyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[3-cyclopropyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53411955
• LogD (pH = 7.4): 1.4104962
• Log P: 3.184266
• 摩尔折射率: 103.9794 cm^3
• 极化性: 40.082764 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.1
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5