1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one

• ChemBase编号: 783915
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCc2c(O)cccc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCc1ccccc1O)C
• InChI: InChI=1S/C19H29NO3/c1-14(2)12-16-13-20(11-10-19(16,3)23)18(22)9-8-15-6-4-5-7-17(15)21/h4-7,14,16,21,23H,8-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: JXWGEJZYBVYITC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-hydroxyphenyl)propanoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.365887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.646464
• LogD (pH = 7.4): 2.6418784
• Log P: 2.6465232
• 摩尔折射率: 92.0926 cm^3
• 极化性: 35.968937 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.63
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5