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

• ChemBase编号: 408061
• 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)cn(nc1)CC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C20H33N5O3/c1-3-25-15-17(13-22-25)20(27)23-10-6-18(7-11-23)24-9-4-5-16(14-24)19(26)21-8-12-28-2/h13,15-16,18H,3-12,14H2,1-2H3,(H,21,26)
• InChIKey: AOHVQAHOBNPCMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5789995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.691174
• LogD (pH = 7.4): -2.3700056
• Log P: -0.31851158
• 摩尔折射率: 120.0232 cm^3
• 极化性: 41.36376 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.82
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7