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

• ChemBase编号: 702892
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C14H25N5/c1-17-7-5-6-12(10-17)14-16-15-13(18(14)2)11-19-8-3-4-9-19/h12H,3-11H2,1-2H3
• InChIKey: RXIQZSQYKYEZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-methyl-3-[4-methyl-5-(pyrrolidin-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): -4.0684867
• LogD (pH = 7.4): -0.9174905
• Log P: 0.3039589
• 摩尔折射率: 79.5494 cm^3
• 极化性: 29.794582 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3