2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 844079
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(ccn1C)NC(=O)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-3-14(11-19)6-4-7-18(10-14)9-13(20)15-12-5-8-17(2)16-12/h5,8,19H,3-4,6-7,9-11H2,1-2H3,(H,15,16,20)
• InChIKey: YHQLWOYINDXUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5410814
• LogD (pH = 7.4): 0.7601483
• Log P: 0.88190955
• 摩尔折射率: 90.9543 cm^3
• 极化性: 29.94495 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.13
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5