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

• ChemBase编号: 663436
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-14(2)25-18(24)23-11-7-15(8-12-23)17-20-19-16(21(17)3)13-22-9-5-4-6-10-22/h14-15H,4-13H2,1-3H3
• InChIKey: ZTFDADKEAJWEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 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): -0.19946145
• LogD (pH = 7.4): 1.0933752
• Log P: 1.2121886
• 摩尔折射率: 99.3666 cm^3
• 极化性: 37.630653 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5