2-(1-ethylpiperidin-4-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 751786
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: C(=O)(N(Cc1n[nH]cc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C14H24N4O/c1-3-18-8-5-12(6-9-18)10-14(19)17(2)11-13-4-7-15-16-13/h4,7,12H,3,5-6,8-11H2,1-2H3,(H,15,16)
• InChIKey: HIDDLKCUEJNPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.665238
• LogD (pH = 7.4): -1.0949249
• Log P: 0.55922806
• 摩尔折射率: 77.0871 cm^3
• 极化性: 29.39665 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5