4-(pyrrolidine-1-carbonyl)piperidine; nitric acid

• ChemBase编号: 143976
• 分子式: C10H19N3O4
• 平均质量: 245.27556
• 单一同位素质量: 245.1375561
• SMILES: C1CCN(C1)C(=O)C1CCNCC1.[N+](=O)(O)[O-]
• Canonical SMILES: O=C(N1CCCC1)C1CCNCC1.[O-][N+](=O)O
• InChI: InChI=1S/C10H18N2O.HNO3/c13-10(12-7-1-2-8-12)9-3-5-11-6-4-9;2-1(3)4/h9,11H,1-8H2;(H,2,3,4)
• InChIKey: QBGGAVBVPPXZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-carbonyl)piperidine; nitric acid
• IUPAC传统名: 4-(pyrrolidine-1-carbonyl)piperidine; acid, nitric
• 别名: 4-(Pyrrolidin-1-ylcarbonyl)piperidine nitrate

登记号

• MDL号: MFCD07781095
• PubChem SID: 162238193
• PubChem CID: 45595792

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.2995331
• LogD (pH = 7.4): -2.7150962
• Log P: -0.07356084
• 摩尔折射率: 52.2319 cm^3
• 极化性: 20.424976 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H19N3O4

详细说明

Sigma Aldrich - CBR00708

Other Notes
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