(3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 762365
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)C)C)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14-3-4-16(11-15(14)2)12-20-8-7-18(19(23)13-20)21-9-5-17(22)6-10-21/h3-4,11,17-19,22-23H,5-10,12-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XFHLOTFDKOJJEL-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3,4-dimethylbenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.01815
• LogD (pH = 7.4): -0.5037119
• Log P: 1.5960563
• 摩尔折射率: 94.9556 cm^3
• 极化性: 36.951176 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.77
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3