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

• ChemBase编号: 513643
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-24-20(17-26-13-15-27-16-14-26)22-23-21(24)19-8-11-25(12-9-19)10-7-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: BEDNWKYFMBNTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7756563
• LogD (pH = 7.4): -0.15231018
• Log P: 1.5368879
• 摩尔折射率: 110.6045 cm^3
• 极化性: 41.848827 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.7
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6