1-(3-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 464610
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-3-4-8-22(18)16-25-12-11-24(17-23(25)10-13-26)15-20-7-5-9-21(14-20)19(2)27/h3-9,14,23,26H,10-13,15-17H2,1-2H3
• InChIKey: XYMMLXRMQAFSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.671236
• LogD (pH = 7.4): 2.4107766
• Log P: 2.986929
• 摩尔折射率: 111.5353 cm^3
• 极化性: 43.11953 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -1.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7