N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 550050
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(CC(C(=O)NCc2cn(nc2)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1cnn(c1)C
• InChI: InChI=1S/C16H21N5O/c1-20-11-13(10-19-20)9-18-16(22)14-5-4-8-21(12-14)15-6-2-3-7-17-15/h2-3,6-7,10-11,14H,4-5,8-9,12H2,1H3,(H,18,22)
• InChIKey: MAGKAZFMKNXJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.183302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3763571
• LogD (pH = 7.4): 1.212475
• Log P: 1.2561595
• 摩尔折射率: 97.106 cm^3
• 极化性: 32.105606 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4