(3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 699914
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C[C@H]([C@H](N2CCC(CC2)O)CC1)O)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H37N3O2/c1-17-13-18(2)15-20(14-17)24-8-3-19(4-9-24)26-12-7-22(23(28)16-26)25-10-5-21(27)6-11-25/h13-15,19,21-23,27-28H,3-12,16H2,1-2H3/t22-,23-/m1/s1
• InChIKey: FYULLVHMLWVHCB-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1''-(3,5-dimethylphenyl)-1,4':1',4''-terpiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.178034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.220127
• LogD (pH = 7.4): -0.5445135
• Log P: 1.7895097
• 摩尔折射率: 116.2926 cm^3
• 极化性: 44.731133 Å^3
• 极化表面积: 50.18 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: 2.03
• LOG S: -3.5
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 3