(3R,4R)-3-methyl-1-[1-(3-methylphenyl)piperidin-4-yl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 527127
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C23H36N2O2/c1-18-4-3-5-22(16-18)24-11-6-21(7-12-24)25-13-10-23(26,19(2)17-25)20-8-14-27-15-9-20/h3-5,16,19-21,26H,6-15,17H2,1-2H3/t19-,23+/m1/s1
• InChIKey: VDYOGUOWCONKCL-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[1-(3-methylphenyl)piperidin-4-yl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[1-(3-methylphenyl)piperidin-4-yl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1'-(3-methylphenyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6728392
• LogD (pH = 7.4): 0.47049102
• Log P: 2.7644558
• 摩尔折射率: 112.3027 cm^3
• 极化性: 43.357773 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.91
• LOG S: -3.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3