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

• ChemBase编号: 423984
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H33N5O3/c1-15-13-18(23(2)22-15)20(27)24-10-6-17(7-11-24)25-9-4-5-16(14-25)19(26)21-8-12-28-3/h13,16-17H,4-12,14H2,1-3H3,(H,21,26)
• InChIKey: LINJIZBXHGWXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.010902
• LogD (pH = 7.4): -2.7309587
• Log P: -0.6239482
• 摩尔折射率: 119.7436 cm^3
• 极化性: 41.28751 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6