2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 314344
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)NC(CO)(C)C)cc1
• Canonical SMILES: OCC(NC(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2)(C)C
• InChI: InChI=1S/C30H34N4O3S/c1-30(2,21-35)32-29(36)19-37-26-11-10-22(25-20-38-27-8-4-3-7-24(25)27)17-23(26)18-33-13-15-34(16-14-33)28-9-5-6-12-31-28/h3-12,17,20,35H,13-16,18-19,21H2,1-2H3,(H,32,36)
• InChIKey: JIIXNEQBHLLHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.597892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2002017
• LogD (pH = 7.4): 3.9777274
• Log P: 4.297013
• 摩尔折射率: 152.3982 cm^3
• 极化性: 60.851936 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.77
• LOG S: -6.63
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9