1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 504757
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H35N5O2/c1-16-18(13-23(2)22-16)14-24-10-6-19(7-11-24)25-9-4-5-17(15-25)20(26)21-8-12-27-3/h13,17,19H,4-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: FIHNJJKXDXYSHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.828297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5313597
• LogD (pH = 7.4): -2.6072638
• Log P: 0.099454984
• 摩尔折射率: 119.537 cm^3
• 极化性: 41.77819 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7