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

• ChemBase编号: 612280
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)CCC)CN1CCCCC1)C
• Canonical SMILES: CCCN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H31N5/c1-3-9-21-12-7-15(8-13-21)17-19-18-16(20(17)2)14-22-10-5-4-6-11-22/h15H,3-14H2,1-2H3
• InChIKey: RXURVYFWEXYLPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.195834
• LogD (pH = 7.4): -0.30795094
• Log P: 1.4719504
• 摩尔折射率: 93.577 cm^3
• 极化性: 35.3225 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: 2.55
• LOG S: -2.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5