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

• ChemBase编号: 493666
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1cc(ncc1)C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN(Cc1ccnc(c1)C)C)C
• InChI: InChI=1S/C24H30N4O/c1-17-6-7-23-20(11-17)13-21(24(26-23)28-10-4-5-22(29)16-28)15-27(3)14-19-8-9-25-18(2)12-19/h6-9,11-13,22,29H,4-5,10,14-16H2,1-3H3
• InChIKey: ZJJSNYMLYDWUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[(2-methyl-4-pyridinyl)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): 1.555287
• LogD (pH = 7.4): 3.263687
• Log P: 3.7018535
• 摩尔折射率: 118.856 cm^3
• 极化性: 46.49238 Å^3
• 极化表面积: 52.49 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: 1.58
• LOG S: -1.09
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5