methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 847394
• 分子式: C29H33N3O3S2
• 平均质量: 535.72062
• 单一同位素质量: 535.19633393
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)c1sccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H33N3O3S2/c1-30(23-26-10-5-9-25-8-2-3-12-28(25)26)22-24-7-4-11-27(21-24)35-19-18-31-14-16-32(17-15-31)37(33,34)29-13-6-20-36-29/h2-13,20-21H,14-19,22-23H2,1H3
• InChIKey: HNJKLWKXJYQCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{2-[4-(2-thienylsulfonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5927439
• LogD (pH = 7.4): 3.548456
• Log P: 5.1195827
• 摩尔折射率: 150.4828 cm^3
• 极化性: 60.551147 Å^3
• 极化表面积: 53.09 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: 5.97
• LOG S: -3.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9