(3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 709406
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C25H31NO3/c1-18-6-5-7-20(16-18)22-8-3-4-9-23(22)24(27)26-13-12-25(28,19(2)17-26)21-10-14-29-15-11-21/h3-9,16,19,21,28H,10-15,17H2,1-2H3/t19-,25+/m1/s1
• InChIKey: QLULTJHDQVFQGB-CLOONOSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(3'-methylbiphenyl-2-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5748236
• LogD (pH = 7.4): 3.5748236
• Log P: 3.5748236
• 摩尔折射率: 116.431 cm^3
• 极化性: 46.006386 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: 2.84
• LOG S: -4.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3