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

• ChemBase编号: 319892
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC(C)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC(C)(C)C)CN1CCCCC1
• InChI: InChI=1S/C19H35N5/c1-19(2,3)15-24-12-8-9-16(13-24)18-21-20-17(22(18)4)14-23-10-6-5-7-11-23/h16H,5-15H2,1-4H3
• InChIKey: OEGHRTFGFUAUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,2-dimethylpropyl)-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): -2.3339057
• LogD (pH = 7.4): 0.48290694
• Log P: 2.3708315
• 摩尔折射率: 102.2927 cm^3
• 极化性: 39.009228 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: 3.29
• LOG S: -3.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5