1-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 849046
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)C(CC(C)C)O)C
• InChI: InChI=1S/C23H34N2O3/c1-15(2)12-21(26)18-8-10-25(11-9-18)14-20-17(4)28-23(24-20)19-6-7-22(27-5)16(3)13-19/h6-7,13,15,18,21,26H,8-12,14H2,1-5H3
• InChIKey: MDVJNRMXFNGERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7350763
• LogD (pH = 7.4): 3.4547153
• Log P: 3.967433
• 摩尔折射率: 123.1783 cm^3
• 极化性: 44.30307 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.59
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5