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

• ChemBase编号: 357587
• 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)cn(nc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H31N5O3/c1-22-13-16(12-21-22)19(26)23-9-5-17(6-10-23)24-8-3-4-15(14-24)18(25)20-7-11-27-2/h12-13,15,17H,3-11,14H2,1-2H3,(H,20,25)
• InChIKey: YQTGQKNWISKIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0480437
• LogD (pH = 7.4): -2.7270415
• Log P: -0.67531955
• 摩尔折射率: 115.2746 cm^3
• 极化性: 39.52939 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: -1.18
• LOG S: -2.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6