1-benzyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 724918
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-24-20(17-25-12-6-3-7-13-25)22-23-21(24)19-10-14-26(15-11-19)16-18-8-4-2-5-9-18/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3
• InChIKey: XKXBUDCCLHIZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.213319
• LogD (pH = 7.4): 0.7808078
• Log P: 2.3170931
• 摩尔折射率: 108.917 cm^3
• 极化性: 41.244274 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: 2.92
• LOG S: -3.26
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5