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

• ChemBase编号: 557686
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(OC)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-18-4-2-3-15(13-18)21(27)24-10-6-17(7-11-24)25-19(5-9-22-25)23-20(26)16-8-12-29-14-16/h2-5,9,13,16-17H,6-8,10-12,14H2,1H3,(H,23,26)
• InChIKey: CBYQOAQCKGEQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3-methoxybenzoyl)-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): 0.81058145
• LogD (pH = 7.4): 0.8106541
• Log P: 0.8106555
• 摩尔折射率: 119.9294 cm^3
• 极化性: 40.97516 Å^3
• 极化表面积: 85.69 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: 0.33
• LOG S: -4.76
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4