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

• ChemBase编号: 794937
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nc(c(o1)C)CN1CCC(n2cnnc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)n1cnnc1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN5O/c1-13-17(22-18(25-13)15-4-2-3-5-16(15)19)10-23-8-6-14(7-9-23)24-11-20-21-12-24/h2-5,11-12,14H,6-10H2,1H3
• InChIKey: YGAYTGNMZSXSKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3977429
• LogD (pH = 7.4): 1.2878535
• Log P: 1.7210189
• 摩尔折射率: 109.4327 cm^3
• 极化性: 37.533237 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4