{3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 432831
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)c(nco1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ocnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-13-16(24-12-20-13)17(23)21-7-3-6-18(10-21,11-22)9-14-4-2-5-15(19)8-14/h2,4-5,8,12,22H,3,6-7,9-11H2,1H3
• InChIKey: UUMUFAQTIMSNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7594867
• LogD (pH = 7.4): 1.7594869
• Log P: 1.7594869
• 摩尔折射率: 92.3954 cm^3
• 极化性: 35.202324 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.83
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4