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

• ChemBase编号: 508752
• 分子式: C29H33N3O2S2
• 平均质量: 519.72122
• 单一同位素质量: 519.20141931
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C29H33N3O2S2/c1-22-11-18-35-28(22)29(33)32-14-12-31(13-15-32)16-17-34-25-9-7-23(8-10-25)20-30(2)21-26-19-24-5-3-4-6-27(24)36-26/h3-11,18-19H,12-17,20-21H2,1-2H3
• InChIKey: SJFBTLRWPGXWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl[4-(2-{4-[(3-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): 1.9112986
• LogD (pH = 7.4): 4.4112544
• Log P: 5.8630443
• 摩尔折射率: 149.7427 cm^3
• 极化性: 58.515697 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: -5.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9