2-[4-(4-methylpiperazin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 712045
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-22-10-12-23(13-11-22)18-8-6-16(7-9-18)21(26)24-14-17-4-2-3-5-19(17)20(25)15-24/h2-9,20,25H,10-15H2,1H3
• InChIKey: DNXFNBOSNJCUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylpiperazin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[4-(4-methylpiperazin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[4-(4-methylpiperazin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16988137
• LogD (pH = 7.4): 1.5521843
• Log P: 2.071767
• 摩尔折射率: 104.5382 cm^3
• 极化性: 39.30359 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.7
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2