1-[(2-chloro-4-hydroxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 605872
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: n1c2c(cc(C3(CCN(Cc4c(cc(cc4)O)Cl)CC3)O)cc2)ccc1C
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H23ClN2O2/c1-15-2-3-16-12-18(5-7-21(16)24-15)22(27)8-10-25(11-9-22)14-17-4-6-19(26)13-20(17)23/h2-7,12-13,26-27H,8-11,14H2,1H3
• InChIKey: ZDUOEOKNDPUATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-hydroxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-chloro-4-hydroxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2-chloro-4-hydroxybenzyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.74

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.790001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2694476
• LogD (pH = 7.4): 3.0265093
• Log P: 3.2486439
• 摩尔折射率: 108.1257 cm^3
• 极化性: 43.23953 Å^3
• 极化表面积: 56.59 Å^2