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

• ChemBase编号: 774240
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H31N5O3/c1-14-12-17(22-21-14)19(26)23-9-5-16(6-10-23)24-8-3-4-15(13-24)18(25)20-7-11-27-2/h12,15-16H,3-11,13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: PRJMRYIKVLRSDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.05582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.134847
• LogD (pH = 7.4): -2.857417
• Log P: -1.2578732
• 摩尔折射率: 104.5276 cm^3
• 极化性: 39.531464 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.19
• LOG S: -2.25
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6