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

• ChemBase编号: 351545
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1cc(cc(c1)C)C)C1OCCNC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1CNCCO1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-15-10-16(2)12-18(11-15)26-21(19-14-22-6-9-27-19)23-20(24-26)13-17-4-7-25(3)8-5-17/h10-12,17,19,22H,4-9,13-14H2,1-3H3
• InChIKey: WAVCPCYMXZXFSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3509662
• LogD (pH = 7.4): 1.0343437
• Log P: 3.024571
• 摩尔折射率: 109.9968 cm^3
• 极化性: 42.519592 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.06
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4