2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 498814
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: N1(C2CCN(CC(=O)O)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C12H22N2O3/c15-11-2-1-5-14(8-11)10-3-6-13(7-4-10)9-12(16)17/h10-11,15H,1-9H2,(H,16,17)
• InChIKey: NESFBKVFGJGRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• 别名: (3-hydroxy-1,4'-bipiperidin-1'-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6444346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2458906
• LogD (pH = 7.4): -3.6126826
• Log P: -3.3017614
• 摩尔折射率: 65.0273 cm^3
• 极化性: 25.583368 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3