1-[(3-chloro-4-hydroxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 553796
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(c(cc2)O)Cl)CC1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H23ClN2O3/c23-19-12-16(6-7-21(19)26)15-25-10-8-22(27,9-11-25)14-18-13-20(24-28-18)17-4-2-1-3-5-17/h1-7,12-13,26-27H,8-11,14-15H2
• InChIKey: OPCQKXVLEPNIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(3-chloro-4-hydroxybenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.011343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8466672
• LogD (pH = 7.4): 3.2285593
• Log P: 3.1573794
• 摩尔折射率: 110.562 cm^3
• 极化性: 43.566643 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: 3.03
• LOG S: -4.86
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5