4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase编号: 703213
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C18H26N2O4/c1-3-13-12-20(10-9-18(13,2)24)17(23)8-7-16(22)19-14-5-4-6-15(21)11-14/h4-6,11,13,21,24H,3,7-10,12H2,1-2H3,(H,19,22)/t13-,18+/m0/s1
• InChIKey: ACLQNLHQRNXESC-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC传统名: 4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• 别名: 4-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.237118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8951124
• LogD (pH = 7.4): 0.8889561
• Log P: 0.8951916
• 摩尔折射率: 92.7907 cm^3
• 极化性: 35.34923 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5