N-{1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 398091
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c3c(ncc2)ccc(c3)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C24H27N5O3/c1-16-2-3-21-20(14-16)19(4-9-25-21)24(31)28-11-6-18(7-12-28)29-22(5-10-26-29)27-23(30)17-8-13-32-15-17/h2-5,9-10,14,17-18H,6-8,11-13,15H2,1H3,(H,27,30)
• InChIKey: UEPKJBJYLNDVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(6-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6381698
• LogD (pH = 7.4): 1.6393868
• Log P: 1.6394027
• 摩尔折射率: 132.4287 cm^3
• 极化性: 46.79474 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -5.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4