N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 769723
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: n1n(cc(c1)Cl)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C14H23ClN4O/c1-2-18-6-3-12(4-7-18)9-14(20)16-5-8-19-11-13(15)10-17-19/h10-12H,2-9H2,1H3,(H,16,20)
• InChIKey: WBFOUUYWJJFEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.94056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1653733
• LogD (pH = 7.4): -0.59510386
• Log P: 1.0590487
• 摩尔折射率: 92.2098 cm^3
• 极化性: 31.31634 Å^3
• 极化表面积: 50.16 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: 1.55
• LOG S: -2.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6