2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 699200
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c2nc3c(c(C(=O)N(CC4CN(CCC4)C)C)c2)cccc3)cn(nc1)CCO
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C23H29N5O2/c1-26-9-5-6-17(14-26)15-27(2)23(30)20-12-22(18-13-24-28(16-18)10-11-29)25-21-8-4-3-7-19(20)21/h3-4,7-8,12-13,16-17,29H,5-6,9-11,14-15H2,1-2H3
• InChIKey: QXFVDOQFNMJBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4048389
• LogD (pH = 7.4): 0.2422809
• Log P: 1.7286903
• 摩尔折射率: 128.9813 cm^3
• 极化性: 47.32111 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.9
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6