N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 143765
• 分子式: C12H17N3O
• 平均质量: 219.28288
• 单一同位素质量: 219.13716218
• SMILES: c1ccnc(c1)CNC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccn1
• InChI: InChI=1S/C12H17N3O/c16-12(10-4-7-13-8-5-10)15-9-11-3-1-2-6-14-11/h1-3,6,10,13H,4-5,7-9H2,(H,15,16)
• InChIKey: CHCLPRBUDSLSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(Pyridin-2-ylmethyl)piperidine-4-carboxamide; N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

登记号

• CAS号: 884497-59-0
• MDL号: MFCD05863699
• PubChem SID: 162237982
• PubChem CID: 4462082

理论计算性质

• Acid pKa: 15.317571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3587153
• LogD (pH = 7.4): -2.7565324
• Log P: -0.11476179
• 摩尔折射率: 61.7277 cm^3
• 极化性: 24.321854 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H17N3O

详细说明

Sigma Aldrich - CBR00113

Other Notes
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