methyl[(4-{2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 343992
• 分子式: C31H36N4O3S
• 平均质量: 544.70754
• 单一同位素质量: 544.25081203
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C31H36N4O3S/c1-25-5-12-30(13-6-25)39(36,37)35-18-16-34(17-19-35)20-21-38-29-10-7-26(8-11-29)23-33(2)24-27-9-14-31-28(22-27)4-3-15-32-31/h3-15,22H,16-21,23-24H2,1-2H3
• InChIKey: QAUQZQOQTYKUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[4-(2-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2707043
• LogD (pH = 7.4): 3.5806851
• Log P: 4.854744
• 摩尔折射率: 156.7294 cm^3
• 极化性: 62.764477 Å^3
• 极化表面积: 65.98 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: 7
• 质子供体: 0
• Log P: 5.46
• LOG S: -4.04
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9