6-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 576569
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1c(N2CCC(N3CCC(CC3)O)CC2)cccc1C(=O)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c20-13-6-10-18(11-7-13)12-4-8-19(9-5-12)15-3-1-2-14(17-15)16(21)22/h1-3,12-13,20H,4-11H2,(H,21,22)
• InChIKey: UONWZFFCRZPRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-(4-hydroxy-1,4'-bipiperidin-1'-yl)-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6654643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0064995
• LogD (pH = 7.4): -1.9531269
• Log P: -1.9174244
• 摩尔折射率: 84.7028 cm^3
• 极化性: 32.030075 Å^3
• 极化表面积: 76.9 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: -0.13
• LOG S: -1.32
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3