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

• ChemBase编号: 593798
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-15(2)26-19(25)24-12-8-16(9-13-24)18-21-20-17(22(18)3)14-23-10-6-4-5-7-11-23/h15-16H,4-14H2,1-3H3
• InChIKey: NPNPDHYSUWHJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 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): -0.20943992
• LogD (pH = 7.4): 1.3703952
• Log P: 1.6567572
• 摩尔折射率: 103.9676 cm^3
• 极化性: 39.46804 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: 2.43
• LOG S: -2.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5