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

• ChemBase编号: 670873
• 分子式: C17H29N5O4
• 平均质量: 367.44326
• 单一同位素质量: 367.22195443
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCOC)CC1)CN1CCOCC1)C
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O4/c1-20-15(13-21-7-9-25-10-8-21)18-19-16(20)14-3-5-22(6-4-14)17(23)26-12-11-24-2/h14H,3-13H2,1-2H3
• InChIKey: IXFYDVPCZAWCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.74360514
• LogD (pH = 7.4): -0.67794126
• Log P: -0.6770365
• 摩尔折射率: 98.1752 cm^3
• 极化性: 37.242973 Å^3
• 极化表面积: 81.95 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: 7
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.92
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7