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

• ChemBase编号: 771928
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)C1COCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C15H23N5O3/c16-13(21)9-19-6-2-12(3-7-19)20-14(1-5-17-20)18-15(22)11-4-8-23-10-11/h1,5,11-12H,2-4,6-10H2,(H2,16,21)(H,18,22)
• InChIKey: RAFSQZPPJXLPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.382413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1091895
• LogD (pH = 7.4): -1.6406444
• Log P: -1.4417013
• 摩尔折射率: 96.4313 cm^3
• 极化性: 32.395214 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.79
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5