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

• ChemBase编号: 567310
• 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)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-27-21(26)20-18(14-22-23-20)15-25-12-7-10-19(16-25)24(2)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: YDQGAVINSNCOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.131708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16125692
• LogD (pH = 7.4): 1.0475671
• Log P: 2.792176
• 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: -2.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7