(3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 414160
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCC1)O)C)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-17-16-24(15-12-22(17,26)19-8-5-9-19)20-10-13-23(14-11-20)21(25)18-6-3-2-4-7-18/h2-4,6-7,17,19-20,26H,5,8-16H2,1H3/t17-,22+/m1/s1
• InChIKey: YHKBZOYMSZJXGN-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1'-benzoyl-4-cyclobutyl-3-methyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1306341
• LogD (pH = 7.4): 0.18411553
• Log P: 2.244342
• 摩尔折射率: 104.9542 cm^3
• 极化性: 40.74476 Å^3
• 极化表面积: 43.78 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: 2.15
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3