N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 564515
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)20-8-5-14(6-9-20)10-16(21)19(3)7-4-15-11-17-18-12-15/h11-14H,4-10H2,1-3H3,(H,17,18)
• InChIKey: QUQAJLBSJSCWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-isopropylpiperidin-4-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.295599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1518464
• LogD (pH = 7.4): -0.7415865
• Log P: 1.1829925
• 摩尔折射率: 86.7831 cm^3
• 极化性: 33.079777 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6