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

• ChemBase编号: 335042
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H31N3O2/c1-18-5-3-4-6-21(18)16-26-13-12-25(17-23(26)11-14-27)15-20-7-9-22(10-8-20)24-19(2)28/h3-10,23,27H,11-17H2,1-2H3,(H,24,28)
• InChIKey: YCUDBWCXPLYGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3158823
• LogD (pH = 7.4): 1.4071623
• Log P: 2.666992
• 摩尔折射率: 115.9955 cm^3
• 极化性: 44.251953 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 3.24
• LOG S: -1.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7