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

• ChemBase编号: 508657
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H33N3O3/c1-18-14-21(6-9-24(18)30-3)16-27-12-11-26(17-23(27)10-13-28)15-20-4-7-22(8-5-20)25-19(2)29/h4-9,14,23,28H,10-13,15-17H2,1-3H3,(H,25,29)
• InChIKey: ZNQBMCRUPKJFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19446044
• LogD (pH = 7.4): 1.5788242
• Log P: 2.5093205
• 摩尔折射率: 122.4587 cm^3
• 极化性: 46.757812 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.21
• LOG S: -2.15
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7