N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 842104
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)C(C)(C)C
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H28N4O2/c1-16(2,3)15(22)18-14-5-8-17-20(14)13-6-10-19(11-7-13)9-4-12-21/h5,8,13,21H,4,6-7,9-12H2,1-3H3,(H,18,22)
• InChIKey: KVNMBVRCCMRVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.377256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2057183
• LogD (pH = 7.4): -0.55628616
• Log P: 0.9243075
• 摩尔折射率: 99.3889 cm^3
• 极化性: 33.619488 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6