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

• ChemBase编号: 335011
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2c(CC)cccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C22H33N5O/c1-3-18-6-4-5-7-20(18)16-26-10-8-19(9-11-26)22-24-23-21(25(22)2)17-27-12-14-28-15-13-27/h4-7,19H,3,8-17H2,1-2H3
• InChIKey: ZKOXZADEYWORHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(2-ethylbenzyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0984052
• LogD (pH = 7.4): 0.5337428
• Log P: 2.2062168
• 摩尔折射率: 115.4917 cm^3
• 极化性: 43.68809 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: 2.59
• LOG S: -3.2
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6