2-(3-methylphenyl)-5-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 643077
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)10-21-26-23(29-27-21)20-8-5-9-28(15-20)14-18-12-24-22(25-13-18)19-7-4-6-17(3)11-19/h4,6-7,11-13,16,20H,5,8-10,14-15H2,1-3H3
• InChIKey: NAIYMQYVMVVHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 5-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.580561
• LogD (pH = 7.4): 4.362686
• Log P: 5.1163616
• 摩尔折射率: 126.8172 cm^3
• 极化性: 44.33495 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.22
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6