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

• ChemBase编号: 587660
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-2-26-18(25)17-12(9-21-23-17)10-24-7-3-4-14(11-24)22-13-5-6-15(19)16(20)8-13/h5-6,8-9,14,22H,2-4,7,10-11H2,1H3,(H,21,23)
• InChIKey: KUOZJGXCCCYEFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.96583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3304307
• LogD (pH = 7.4): 2.6577926
• Log P: 2.790429
• 摩尔折射率: 96.6168 cm^3
• 极化性: 35.408527 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: 3.81
• LOG S: -4.44
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5