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

• ChemBase编号: 481897
• 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)OCCOC)CC1)CN1CCCCC1)C
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H31N5O3/c1-21-16(14-22-8-4-3-5-9-22)19-20-17(21)15-6-10-23(11-7-15)18(24)26-13-12-25-2/h15H,3-14H2,1-2H3
• InChIKey: BBSSRBWWSWEGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.01982
• LogD (pH = 7.4): 0.27301666
• Log P: 0.39183006
• 摩尔折射率: 101.2427 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: 1.0
• LOG S: -1.71
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7