(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase编号: 4048
• 分子式: C28H32N2O2
• 平均质量: 428.56588
• 单一同位素质量: 428.24637827
• SMILES: Oc1ccc2[C@H](N(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCCC2)cc1
• Canonical SMILES: Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1
• InChI: InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
• InChIKey: FMWVCTJKLAVRPB-MUUNZHRXSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC传统名: (1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3,4-dihydro-1H-isoquinolin-6-ol
• 别名: 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

登记号

• PubChem SID: 160967483; 46505282
• PubChem CID: 448915

理论计算性质

JChem

• Acid pKa: 9.628528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.920942
• LogD (pH = 7.4): 4.5761967
• Log P: 5.7010527
• 摩尔折射率: 131.2968 cm^3
• 极化性: 50.37492 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.04
• LOG S: -4.54
• 溶解度: 1.22e-02 g/l

详细说明

DrugBank - DB04471

Drug information: experimental