2-(4-carbamoylpiperidin-1-yl)acetic acid hydrate

• ChemBase编号: 144295
• 分子式: C8H16N2O4
• 平均质量: 204.22364
• 单一同位素质量: 204.111007
• SMILES: C1CN(CCC1C(=O)N)CC(=O)O.O
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)N.O
• InChI: InChI=1S/C8H14N2O3.H2O/c9-8(13)6-1-3-10(4-2-6)5-7(11)12;/h6H,1-5H2,(H2,9,13)(H,11,12);1H2
• InChIKey: CZWNDTURURLMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)acetic acid hydrate
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)acetic acid hydrate
• 别名: [4-(Aminocarbonyl)piperidin-1-yl]acetic acid hydrate

登记号

• MDL号: MFCD13193885
• PubChem SID: 162238510
• PubChem CID: 53398942

理论计算性质

• Acid pKa: 1.5927012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7955403
• LogD (pH = 7.4): -3.7977667
• Log P: -3.7955725
• 摩尔折射率: 46.2768 cm^3
• 极化性: 18.0676 Å^3
• 极化表面积: 83.63 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): C8H16N2O4

详细说明

Sigma Aldrich - CBR01002

Analysis Note
may contain up to 1.5 eq water and/or trace amounts NaCl
Other Notes
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