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

• ChemBase编号: 846955
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: c1(nc2c(cc1CNCc1cc(c(c(c1)OC)OC)OC)ccc(c2)SC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(SC)ccc2cc1CNCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H35N3O4S/c1-32-24-10-19(11-25(33-2)26(24)34-3)14-28-15-21-12-20-7-8-22(35-4)13-23(20)29-27(21)30-9-5-6-18(16-30)17-31/h7-8,10-13,18,28,31H,5-6,9,14-17H2,1-4H3
• InChIKey: YYUMANAUMXJHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-(methylsulfanyl)-3-({[(3,4,5-trimethoxyphenyl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-yl}methanol
• 别名: [1-(7-(methylthio)-3-{[(3,4,5-trimethoxybenzyl)amino]methyl}-2-quinolinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5005128
• LogD (pH = 7.4): 3.2343588
• Log P: 4.0916443
• 摩尔折射率: 143.174 cm^3
• 极化性: 56.25847 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.06
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 6