(3R,4R)-4-cyclopropyl-3-methyl-1-(1-phenylpiperidin-4-yl)piperidin-4-ol

• ChemBase编号: 551688
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: [C@]1([C@@H](CN(C2CCN(CC2)c2ccccc2)CC1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-16-15-22(14-11-20(16,23)17-7-8-17)19-9-12-21(13-10-19)18-5-3-2-4-6-18/h2-6,16-17,19,23H,7-15H2,1H3/t16-,20+/m1/s1
• InChIKey: OIFNZRUQPZBKCM-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1'-phenyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83921546
• LogD (pH = 7.4): 0.21197872
• Log P: 2.609825
• 摩尔折射率: 95.91 cm^3
• 极化性: 37.228718 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3