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

• ChemBase编号: 761101
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-13-16(9-21-7-3-6-18(10-21,11-22)12-23)20-17(24-13)14-4-2-5-15(19)8-14/h2,4-5,8,22-23H,3,6-7,9-12H2,1H3
• InChIKey: QDHLBJUJDPHAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• 别名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,3-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05802555
• LogD (pH = 7.4): 1.5167859
• Log P: 1.7981796
• 摩尔折射率: 104.4051 cm^3
• 极化性: 36.99103 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5