N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 695100
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(ncc1)C1CCN(CC(CO)(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,13-23)12-21-8-4-15(5-9-21)22-16(3-7-19-22)20-17(24)14-6-10-25-11-14/h3,7,14-15,23H,4-6,8-13H2,1-2H3,(H,20,24)
• InChIKey: STONWPDZLMLVTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9947276
• LogD (pH = 7.4): -1.4234669
• Log P: 0.22879083
• 摩尔折射率: 108.4415 cm^3
• 极化性: 37.283478 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.84
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6