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

• ChemBase编号: 789954
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H26ClNO3/c1-14-13-21(18(22)12-15-2-4-17(20)5-3-15)9-8-19(14,23)16-6-10-24-11-7-16/h2-5,14,16,23H,6-13H2,1H3/t14-,19+/m1/s1
• InChIKey: HLLFTEZFRQQFBH-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.998387
• LogD (pH = 7.4): 1.998387
• Log P: 1.998387
• 摩尔折射率: 95.1098 cm^3
• 极化性: 37.206135 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3