3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenylpiperidine

• ChemBase编号: 666391
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(onc2C)ncn1)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-13-15-16(19-12-20-17(15)23-21-13)22-10-6-9-18(2,11-22)14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3
• InChIKey: JUBHTBYELCYEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenylpiperidine
• 别名: 3-methyl-4-(3-methyl-3-phenylpiperidin-1-yl)isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 3.3615894
• Log P: 3.3616362
• 摩尔折射率: 90.8849 cm^3
• 极化性: 34.12242 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3579462

Provided by Chembridge

• Log P: 3.11
• LOG S: -5.59
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0