N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 793421
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)n[nH]cc1
• Canonical SMILES: CCN(C(=O)c1n[nH]cc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-3-25(21(26)20-9-11-22-23-20)16-18-7-5-12-24(15-18)13-10-17-6-4-8-19(14-17)27-2/h4,6,8-9,11,14,18H,3,5,7,10,12-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: GJGFBSKIEDTDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.335965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3992591
• LogD (pH = 7.4): 1.2673328
• Log P: 2.5071006
• 摩尔折射率: 108.9949 cm^3
• 极化性: 41.226418 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8