4-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenol

• ChemBase编号: 833636
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(cc2)O)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O3/c1-16-2-4-17(5-3-16)14-22-11-12-23(15-19(22)10-13-24)21(26)18-6-8-20(25)9-7-18/h2-9,19,24-25H,10-15H2,1H3
• InChIKey: FNFCHKMZWPXXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenol
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.478493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88626266
• LogD (pH = 7.4): 2.2735763
• Log P: 2.304084
• 摩尔折射率: 103.4425 cm^3
• 极化性: 39.42637 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.46
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5