4-benzyl-2-[(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]morpholine

• ChemBase编号: 381154
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(n1)C)C1CCCCC1)CC1OCCN(C1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(n1)CC1OCCN(C1)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-17-22-21(25(23-17)19-10-6-3-7-11-19)14-20-16-24(12-13-26-20)15-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-16H2,1H3
• InChIKey: OTZDDQAUZQZYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2326632
• LogD (pH = 7.4): 3.5410016
• Log P: 3.6647646
• 摩尔折射率: 115.7005 cm^3
• 极化性: 40.308968 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5