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

• ChemBase编号: 653349
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H34N2O3/c1-18-19(2)25(30-4)9-8-23(18)16-27-12-11-26(17-24(27)10-13-28)15-21-6-5-7-22(14-21)20(3)29/h5-9,14,24,28H,10-13,15-17H2,1-4H3
• InChIKey: DNHYOAIUKCOWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.247301
• LogD (pH = 7.4): 2.924829
• Log P: 3.342679
• 摩尔折射率: 123.0397 cm^3
• 极化性: 47.38543 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -1.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7