1-[5,6,7-trimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 373339
• 分子式: C22H29N5O5
• 平均质量: 443.49616
• 单一同位素质量: 443.21686905
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCc1nonc1C)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1nonc1C)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C22H29N5O5/c1-13-18(26-32-25-13)11-23-10-14-8-16-17(9-19(29-2)21(31-4)20(16)30-3)24-22(14)27-7-5-6-15(28)12-27/h8-9,15,23,28H,5-7,10-12H2,1-4H3
• InChIKey: BZQVKGKOUMKQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6,7-trimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[5,6,7-trimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[5,6,7-trimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.3054708
• LogD (pH = 7.4): 1.1221505
• Log P: 1.2203599
• 摩尔折射率: 119.915 cm^3
• 极化性: 46.42867 Å^3
• 极化表面积: 115.0 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: 9
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.56
• 极化表面积: 115.0 Å^2
• 可自由旋转的化学键: 5