1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 344681
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2c(onc2C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N7O/c1-13-17(14(2)27-23-13)11-25-8-5-16(6-9-25)19-22-21-18(24(19)4)12-26-10-7-20-15(26)3/h7,10,16H,5-6,8-9,11-12H2,1-4H3
• InChIKey: RPABVAQYDNTWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4627392
• LogD (pH = 7.4): -0.9063719
• Log P: 0.17355111
• 摩尔折射率: 106.3203 cm^3
• 极化性: 38.850876 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.4
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5