1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(2-methylphenyl)piperidine

• ChemBase编号: 583675
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C19H22N4O/c1-12-7-4-5-9-16(12)15-8-6-10-23(11-15)18-17-13(2)22-24-19(17)21-14(3)20-18/h4-5,7,9,15H,6,8,10-11H2,1-3H3
• InChIKey: NJNVDWNRGKWTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(2-methylphenyl)piperidine
• 别名: 3,6-dimethyl-4-[3-(2-methylphenyl)-1-piperidinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.329687
• LogD (pH = 7.4): 4.329801
• Log P: 4.3298025
• 摩尔折射率: 96.1524 cm^3
• 极化性: 35.808636 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.76
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2