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

• ChemBase编号: 666522
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)Cc2ccc(cc2)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)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H27NO3/c1-13(2)10-15-12-19(9-8-18(15,3)22)17(21)11-14-4-6-16(20)7-5-14/h4-7,13,15,20,22H,8-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: MAJFDKBIKBCBBB-MAUKXSAKSA-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]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: (3S*,4R*)-1-[(4-hydroxyphenyl)acetyl]-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.497336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.201911
• LogD (pH = 7.4): 2.1985176
• Log P: 2.2019546
• 摩尔折射率: 87.4916 cm^3
• 极化性: 34.126144 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.09
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4