1-{4-[7-(methylsulfanyl)-3-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 819704
• 分子式: C27H32N4OS
• 平均质量: 460.63418
• 单一同位素质量: 460.22968266
• SMILES: c1(nc2c(cc1CNC1c3c(CCC1)cccc3)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1CCCc2c1cccc2)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H32N4OS/c1-19(32)30-12-14-31(15-13-30)27-22(16-21-10-11-23(33-2)17-26(21)29-27)18-28-25-9-5-7-20-6-3-4-8-24(20)25/h3-4,6,8,10-11,16-17,25,28H,5,7,9,12-15,18H2,1-2H3
• InChIKey: OOQRGSNXMCBONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(methylsulfanyl)-3-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}quinolin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(methylsulfanyl)-3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]quinolin-2-yl]piperazin-1-yl}ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8385819
• LogD (pH = 7.4): 3.406035
• Log P: 4.8072476
• 摩尔折射率: 137.844 cm^3
• 极化性: 54.05168 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.96
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4