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

• ChemBase编号: 583175
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C21H29ClN2O2/c1-14(2)12-20(25)16-8-10-24(11-9-16)13-19-15(3)26-21(23-19)17-4-6-18(22)7-5-17/h4-7,14,16,20,25H,8-13H2,1-3H3
• InChIKey: IVSVMPCMGVGLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[2-(4-chlorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0003936
• LogD (pH = 7.4): 3.715444
• Log P: 4.215728
• 摩尔折射率: 116.4787 cm^3
• 极化性: 41.884216 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.82
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5