1-[6-methyl-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 426136
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1cn(nc1)C)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29N5O/c1-16-6-7-21-18(9-16)10-19(14-25(2)12-17-11-23-26(3)13-17)22(24-21)27-8-4-5-20(28)15-27/h6-7,9-11,13,20,28H,4-5,8,12,14-15H2,1-3H3
• InChIKey: HXFFWRLYPOGGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4354836
• LogD (pH = 7.4): 2.974016
• Log P: 3.2160158
• 摩尔折射率: 125.3248 cm^3
• 极化性: 44.165356 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.45
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5