2,2-dimethyl-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 667131
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-18(2,3)17(23)20-16-4-9-19-22(16)15-5-10-21(11-6-15)14-7-12-24-13-8-14/h4,9,14-15H,5-8,10-13H2,1-3H3,(H,20,23)
• InChIKey: JCUXHDZWZHFDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.378513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8743414
• LogD (pH = 7.4): -0.6042317
• Log P: 1.5156358
• 摩尔折射率: 106.7067 cm^3
• 极化性: 36.644405 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4