1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 522722
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCc1cscc1)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cscc1)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C23H29N3O4S/c1-28-20-10-19-18(21(29-2)22(20)30-3)9-16(12-24-11-15-6-8-31-14-15)23(25-19)26-7-4-5-17(27)13-26/h6,8-10,14,17,24,27H,4-5,7,11-13H2,1-3H3
• InChIKey: KRBJAJNVJBPSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-(5,6,7-trimethoxy-3-{[(3-thienylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3649268
• LogD (pH = 7.4): 2.2490256
• Log P: 3.1991146
• 摩尔折射率: 122.5809 cm^3
• 极化性: 48.174686 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.53
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 5