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

• ChemBase编号: 491774
• 分子式: C29H33N3O2S2
• 平均质量: 519.72122
• 单一同位素质量: 519.20141931
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)sc(cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C29H33N3O2S2/c1-22-7-12-28(35-22)29(33)32-15-13-31(14-16-32)17-18-34-25-10-8-23(9-11-25)20-30(2)21-26-19-24-5-3-4-6-27(24)36-26/h3-12,19H,13-18,20-21H2,1-2H3
• InChIKey: HBHYSMMTNGDPDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0628657
• LogD (pH = 7.4): 4.545285
• Log P: 5.995484
• 摩尔折射率: 149.7578 cm^3
• 极化性: 58.519493 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 5.87
• LOG S: -5.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9