ethyl 4-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 464576
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-2-24-18(23)17-14(11-19-21-17)12-22-10-6-9-16(13-22)20-15-7-4-3-5-8-15/h3-5,7-8,11,16,20H,2,6,9-10,12-13H2,1H3,(H,19,21)
• InChIKey: OHCVGDQGSFNPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(3-anilino-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.966238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7594943
• LogD (pH = 7.4): 2.2734294
• Log P: 2.5050254
• 摩尔折射率: 96.184 cm^3
• 极化性: 35.992012 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.72
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5