1-[3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol

• ChemBase编号: 461422
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCCn1nc(cc1C)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCn1nc(cc1C)C)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C25H35N5O4/c1-16-11-17(2)30(28-16)10-8-26-14-18-12-20-21(13-22(32-3)24(34-5)23(20)33-4)27-25(18)29-9-6-7-19(31)15-29/h11-13,19,26,31H,6-10,14-15H2,1-5H3
• InChIKey: JRXBYCXHFKOSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxyquinolin-2-yl]piperidin-3-ol
• 别名: 1-[3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7238494
• LogD (pH = 7.4): 1.1063957
• Log P: 2.2547119
• 摩尔折射率: 143.5961 cm^3
• 极化性: 51.62162 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.36
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6