1-(4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 374926
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H27NO3/c1-14-12-19(10-8-18(14,21)9-11-22-3)13-16-4-6-17(7-5-16)15(2)20/h4-7,14,21H,8-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: GQAUJANMTCCCIS-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.396665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2132498
• LogD (pH = 7.4): 0.54472595
• Log P: 1.2064261
• 摩尔折射率: 88.9427 cm^3
• 极化性: 34.582836 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6