ethyl 4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 721043
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-27-21(26)20-18(14-22-23-20)15-24(2)19-10-7-12-25(16-19)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,19H,3,7,10-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: UNFXTEPQWXYRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.042097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07642972
• LogD (pH = 7.4): 1.4132965
• Log P: 2.8761215
• 摩尔折射率: 109.2879 cm^3
• 极化性: 41.825882 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -2.55
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7