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

• ChemBase编号: 397355
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H31N5O3/c1-22-10-7-17(21-22)19(26)23-11-5-16(6-12-23)24-9-3-4-15(14-24)18(25)20-8-13-27-2/h7,10,15-16H,3-6,8-9,11-14H2,1-2H3,(H,20,25)
• InChIKey: GGUJWNPJQVCGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.556077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.656838
• LogD (pH = 7.4): -2.3215935
• Log P: -0.2894692
• 摩尔折射率: 114.9026 cm^3
• 极化性: 39.53338 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: -1.8
• LOG S: -1.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6