1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 795642
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N2CCN(CCn3ncnc3)CC2)CC1
• Canonical SMILES: Cc1cccc(c1C)N1CCC(CC1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C21H32N6/c1-18-4-3-5-21(19(18)2)26-8-6-20(7-9-26)25-13-10-24(11-14-25)12-15-27-17-22-16-23-27/h3-5,16-17,20H,6-15H2,1-2H3
• InChIKey: AQHUCJJNKTVLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5536506
• LogD (pH = 7.4): 1.1703857
• Log P: 2.5251195
• 摩尔折射率: 124.2367 cm^3
• 极化性: 42.295364 Å^3
• 极化表面积: 40.43 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: 1.93
• LOG S: -2.53
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5