N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 368451
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H27N5O2/c29-23(19-9-14-30-16-19)26-21-6-11-25-28(21)20-7-12-27(13-8-20)15-18-4-1-3-17-5-2-10-24-22(17)18/h1-6,10-11,19-20H,7-9,12-16H2,(H,26,29)
• InChIKey: AVLUPNJLFHQYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3545212
• LogD (pH = 7.4): 0.299435
• Log P: 1.7693857
• 摩尔折射率: 127.0584 cm^3
• 极化性: 45.480026 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5