1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 423010
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N2CCC(CC2)(O)CO)CC1
• Canonical SMILES: OCC1(O)CCN(CC1)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-4-3-5-18(16(15)2)21-10-6-17(7-11-21)20-12-8-19(23,14-22)9-13-20/h3-5,17,22-23H,6-14H2,1-2H3
• InChIKey: RGABHVJVNRWAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1'-(2,3-dimethylphenyl)-4-(hydroxymethyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5734876
• LogD (pH = 7.4): -0.0067463247
• Log P: 1.6866648
• 摩尔折射率: 95.9263 cm^3
• 极化性: 36.563686 Å^3
• 极化表面积: 46.94 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.08
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3