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

• ChemBase编号: 508324
• 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)OCC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-25-18(24)23-12-8-15(9-13-23)17-20-19-16(21(17)2)14-22-10-6-4-5-7-11-22/h15H,3-14H2,1-2H3
• InChIKey: NNGIIXUWQAVHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-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): -0.62601495
• LogD (pH = 7.4): 0.95382017
• Log P: 1.2401822
• 摩尔折射率: 99.5488 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: 2.09
• LOG S: -2.52
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5