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

• ChemBase编号: 706910
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCCC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-3-4-11-26-18(24)23-7-5-15(6-8-23)17-20-19-16(21(17)2)14-22-9-12-25-13-10-22/h15H,3-14H2,1-2H3
• InChIKey: VXMKZJVDHONYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6272694
• LogD (pH = 7.4): 0.69293326
• Log P: 0.693838
• 摩尔折射率: 101.0053 cm^3
• 极化性: 38.34744 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.94
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7