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

• ChemBase编号: 757000
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c1(scc(c1)CN1CC(N(CC1)CCCc1ccccc1)CCO)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H30N2O2S/c1-18(26)22-14-20(17-27-22)15-23-11-12-24(21(16-23)9-13-25)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,14,17,21,25H,5,8-13,15-16H2,1H3
• InChIKey: MZSMYRRXQWNXRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75991285
• LogD (pH = 7.4): 2.508082
• Log P: 3.119619
• 摩尔折射率: 112.74 cm^3
• 极化性: 43.605907 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 9