4-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 514006
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1C1CCN(CC1)CCOC)CN1CCOCC1)C
• Canonical SMILES: COCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H29N5O2/c1-19-15(13-21-8-11-23-12-9-21)17-18-16(19)14-3-5-20(6-4-14)7-10-22-2/h14H,3-13H2,1-2H3
• InChIKey: OXKXHDAWNLVJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4116771
• LogD (pH = 7.4): -1.5794038
• Log P: -0.52322197
• 摩尔折射率: 92.2804 cm^3
• 极化性: 34.878773 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -0.47
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6