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

• ChemBase编号: 528512
• 分子式: C31H34N4O3S
• 平均质量: 542.69166
• 单一同位素质量: 542.23516197
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C31H34N4O3S/c36-31(33-19-25-6-5-17-37-25)21-38-28-11-10-23(27-22-39-29-8-2-1-7-26(27)29)18-24(28)20-34-13-15-35(16-14-34)30-9-3-4-12-32-30/h1-4,7-12,18,22,25H,5-6,13-17,19-21H2,(H,33,36)
• InChIKey: JLAVEXARJXQOOE-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.234937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6117408
• LogD (pH = 7.4): 4.389267
• Log P: 4.7085524
• 摩尔折射率: 155.3036 cm^3
• 极化性: 62.035988 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 5.23
• LOG S: -6.82
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9