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

• ChemBase编号: 641296
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H29NO4/c1-15-3-5-18(6-4-15)25-14-19(22)21-10-9-20(23,16(2)13-21)17-7-11-24-12-8-17/h3-6,16-17,23H,7-14H2,1-2H3/t16-,20+/m1/s1
• InChIKey: OZPLHVYJDICGLU-UZLBHIALSA-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-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (3R*,4R*)-3-methyl-1-[(4-methylphenoxy)acetyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.269281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5903275
• LogD (pH = 7.4): 1.5903274
• Log P: 1.5903275
• 摩尔折射率: 96.5864 cm^3
• 极化性: 37.77802 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4