(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(1,2,5-thiadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 396587
• 分子式: C26H29N5O2S2
• 平均质量: 507.67076
• 单一同位素质量: 507.17626719
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)nsnc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C26H29N5O2S2/c1-29(19-23-16-21-4-2-3-5-25(21)34-23)18-20-6-8-22(9-7-20)33-15-14-30-10-12-31(13-11-30)26(32)24-17-27-35-28-24/h2-9,16-17H,10-15,18-19H2,1H3
• InChIKey: DIXALMQWOOGCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(1,2,5-thiadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(1,2,5-thiadiazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl(4-{2-[4-(1,2,5-thiadiazol-3-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28017473
• LogD (pH = 7.4): 2.7554717
• Log P: 4.2050433
• 摩尔折射率: 142.2158 cm^3
• 极化性: 55.037434 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9