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

• ChemBase编号: 838140
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-24-20(17-25-12-6-3-7-13-25)22-23-21(24)19-11-8-14-26(16-19)15-18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3
• InChIKey: DXDKTLYTDUMRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzyl-3-[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): -2.1747782
• LogD (pH = 7.4): 0.71097785
• Log P: 2.4730008
• 摩尔折射率: 108.763 cm^3
• 极化性: 41.24397 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: 3.02
• LOG S: -3.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5