2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylbenzoyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 538019
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-17-4-7-20(8-5-17)23(27)25-12-11-24(21(16-25)10-13-26)15-19-6-9-22(28-3)18(2)14-19/h4-9,14,21,26H,10-13,15-16H2,1-3H3
• InChIKey: LLVDNBULZYLDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylbenzoyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylbenzoyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(4-methylbenzoyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7677658
• LogD (pH = 7.4): 3.0319836
• Log P: 3.1416273
• 摩尔折射率: 112.966 cm^3
• 极化性: 43.10703 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6