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

• ChemBase编号: 695935
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC(C)(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)OCC(C)(C)C
• InChI: InChI=1S/C20H35N5O2/c1-20(2,3)15-27-19(26)25-12-8-16(9-13-25)18-22-21-17(23(18)4)14-24-10-6-5-7-11-24/h16H,5-15H2,1-4H3
• InChIKey: NKFSBEXDOOMONL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6494596
• LogD (pH = 7.4): 1.9422961
• Log P: 2.0611095
• 摩尔折射率: 108.3415 cm^3
• 极化性: 41.306175 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6