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

• ChemBase编号: 852565
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C22H28N2O4/c1-16-12-17(6-7-21(16)28-2)14-23-9-10-24(15-19(23)8-11-25)22(27)18-4-3-5-20(26)13-18/h3-7,12-13,19,25-26H,8-11,14-15H2,1-2H3
• InChIKey: FYRYUVBHEWWFCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9887654
• LogD (pH = 7.4): 2.2076042
• Log P: 2.3246405
• 摩尔折射率: 109.9057 cm^3
• 极化性: 41.947342 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.62
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6