5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylbenzene-1,3-diol

• ChemBase编号: 786261
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)c2cc(c(c(c2)O)C)O)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(O)c(c(c1)O)C)C
• InChI: InChI=1S/C18H27NO4/c1-11(2)7-14-10-19(6-5-18(14,4)23)17(22)13-8-15(20)12(3)16(21)9-13/h8-9,11,14,20-21,23H,5-7,10H2,1-4H3/t14-,18+/m0/s1
• InChIKey: BBAMTTVJLLTXOA-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylbenzene-1,3-diol
• IUPAC传统名: 5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylbenzene-1,3-diol
• 别名: 5-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-2-methylbenzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.993845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4315066
• LogD (pH = 7.4): 2.420777
• Log P: 2.4316452
• 摩尔折射率: 90.4623 cm^3
• 极化性: 34.45479 Å^3
• 极化表面积: 81.0 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: 4
• 质子供体: 3
• Log P: 2.21
• LOG S: -2.85
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3