2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 576404
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(CCC(O)(C)C)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-21-19(25-22-15)18-6-4-5-13-23(18)14-17-9-7-16(8-10-17)11-12-20(2,3)24/h7-10,18,24H,4-6,11-14H2,1-3H3
• InChIKey: PMGRPJZHXWZROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8997223
• LogD (pH = 7.4): 3.3883612
• Log P: 3.5990107
• 摩尔折射率: 100.897 cm^3
• 极化性: 38.382774 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.69
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6