1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 788484
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H29NO4/c1-15-13-21(9-8-20(15,24)18-6-10-25-11-7-18)19(23)12-16-2-4-17(14-22)5-3-16/h2-5,15,18,22,24H,6-14H2,1H3/t15-,20+/m1/s1
• InChIKey: LHLSELAKENZDHB-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (3R*,4R*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.198189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6269925
• LogD (pH = 7.4): 0.6269925
• Log P: 0.6269926
• 摩尔折射率: 97.1209 cm^3
• 极化性: 37.789932 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4