1-[1-(3-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 631258
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)[nH]nc(c1)CC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C20H33N5O3/c1-3-16-13-18(23-22-16)20(27)24-10-6-17(7-11-24)25-9-4-5-15(14-25)19(26)21-8-12-28-2/h13,15,17H,3-12,14H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: DHBKYVLFDWHJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-ethyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.017939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4340985
• LogD (pH = 7.4): -2.1564224
• Log P: -0.59358835
• 摩尔折射率: 109.1545 cm^3
• 极化性: 41.36567 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.81
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7