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

• ChemBase编号: 786644
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H29N5O2/c1-19-15(13-21-7-10-23-11-8-21)17-18-16(19)14-4-3-5-20(12-14)6-9-22-2/h14H,3-13H2,1-2H3
• InChIKey: PJFWQOAAVKPLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(2-methoxyethyl)piperidin-3-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): -3.2050648
• LogD (pH = 7.4): -1.3689524
• Log P: -0.36731452
• 摩尔折射率: 92.1264 cm^3
• 极化性: 34.87848 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: -0.04
• LOG S: -0.52
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6