4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 613684
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20-7-5-17(6-8-20)21(25)22-13-10-19(11-14-22)23-12-9-16-3-1-2-4-18(16)15-23/h1-8,19,24H,9-15H2
• InChIKey: NRKNRMGMFVXEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenol
• 别名: 4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.334985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37871808
• LogD (pH = 7.4): 1.2318676
• Log P: 1.8997031
• 摩尔折射率: 100.284 cm^3
• 极化性: 38.08146 Å^3
• 极化表面积: 43.78 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: 2.41
• LOG S: -3.13
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2