1-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 594529
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)CC
• InChI: InChI=1S/C20H33N5O3/c1-3-25-13-8-18(22-25)20(27)23-11-6-17(7-12-23)24-10-4-5-16(15-24)19(26)21-9-14-28-2/h8,13,16-17H,3-7,9-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: ICRTVXXFMXXZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.2999778
• LogD (pH = 7.4): -1.9645973
• Log P: 0.06733876
• 摩尔折射率: 119.6512 cm^3
• 极化性: 41.367775 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.555854
• 质子受体: 5