N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 515880
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C21H29N5O2/c1-4-26-16(3)19(15(2)24-26)13-23-21(28)17-8-9-20(27)25(14-17)12-10-18-7-5-6-11-22-18/h5-7,11,17H,4,8-10,12-14H2,1-3H3,(H,23,28)
• InChIKey: SQMSVMUJKMTYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.21527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5034607
• LogD (pH = 7.4): 0.5487698
• Log P: 0.5493788
• 摩尔折射率: 119.1991 cm^3
• 极化性: 41.226074 Å^3
• 极化表面积: 80.12 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: 0.39
• LOG S: -4.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6