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

• ChemBase编号: 399615
• 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)n(ncc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H31N5O3/c1-22-17(5-8-21-22)19(26)23-11-6-16(7-12-23)24-10-3-4-15(14-24)18(25)20-9-13-27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)
• InChIKey: GEHRPUGMQFSGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.643621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1418886
• LogD (pH = 7.4): -2.8611438
• Log P: -0.7553184
• 摩尔折射率: 115.1521 cm^3
• 极化性: 39.530952 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