1-{4-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 588519
• 分子式: C27H34N4O4S
• 平均质量: 510.64826
• 单一同位素质量: 510.23007659
• SMILES: c1(nc2c(cc1CNCc1cc(c(c(c1)OC)OC)OC)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N2CCN(CC2)C(=O)C)SC)cc(c1OC)OC
• InChI: InChI=1S/C27H34N4O4S/c1-18(32)30-8-10-31(11-9-30)27-21(14-20-6-7-22(36-5)15-23(20)29-27)17-28-16-19-12-24(33-2)26(35-4)25(13-19)34-3/h6-7,12-15,28H,8-11,16-17H2,1-5H3
• InChIKey: VCQQDZJTEOHELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]-N-(3,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75503206
• LogD (pH = 7.4): 2.4887109
• Log P: 3.345441
• 摩尔折射率: 145.0518 cm^3
• 极化性: 56.842083 Å^3
• 极化表面积: 76.16 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: 1
• Log P: 1.34
• LOG S: -4.11
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5