ethyl 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 825097
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-18(23)13-16-5-3-4-12-22(16)19(24)15-8-6-14(7-9-15)17-10-11-20-21-17/h6-11,16H,2-5,12-13H2,1H3,(H,20,21)
• InChIKey: VCVBAMBYTKTWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 14.759126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7361805
• LogD (pH = 7.4): 2.7363272
• Log P: 2.736329
• 摩尔折射率: 95.4953 cm^3
• 极化性: 37.52331 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.16
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6