N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 322379
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-16(12-21(2)20-14)19-17(24)13-23-9-4-3-6-15(23)8-11-22-10-5-7-18(22)25/h12,15H,3-11,13H2,1-2H3,(H,19,24)
• InChIKey: NSAYMCGAWRJZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.327569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3988935
• LogD (pH = 7.4): -0.039527886
• Log P: 0.10431966
• 摩尔折射率: 109.7081 cm^3
• 极化性: 37.094425 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6