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

• ChemBase编号: 669839
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H27N3O2S/c1-16(25)21-19-4-2-17(3-5-19)12-22-8-9-23(20(14-22)6-10-24)13-18-7-11-26-15-18/h2-5,7,11,15,20,24H,6,8-10,12-14H2,1H3,(H,21,25)
• InChIKey: CFRSJANZZZLSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68614477
• LogD (pH = 7.4): 1.0884347
• Log P: 1.9340124
• 摩尔折射率: 108.0601 cm^3
• 极化性: 41.119946 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: 2.44
• LOG S: -1.59
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7