N-benzyl-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-methylpropanamide

• ChemBase编号: 757974
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@]1([C@@H](CN(CCC(=O)N(Cc2ccccc2)C)CC1)C)(C1CCC1)O
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C21H32N2O2/c1-17-15-23(14-12-21(17,25)19-9-6-10-19)13-11-20(24)22(2)16-18-7-4-3-5-8-18/h3-5,7-8,17,19,25H,6,9-16H2,1-2H3/t17-,21+/m1/s1
• InChIKey: BDJRIDSWMIONBX-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-N-methylpropanamide
• 别名: N-benzyl-3-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.281175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1352458
• LogD (pH = 7.4): 0.23854122
• Log P: 2.216346
• 摩尔折射率: 101.5736 cm^3
• 极化性: 39.851215 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6