(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 753113
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C19H26FNO3/c1-13-3-4-16(20)11-17(13)18(22)21-8-7-19(23,14(2)12-21)15-5-9-24-10-6-15/h3-4,11,14-15,23H,5-10,12H2,1-2H3/t14-,19+/m1/s1
• InChIKey: DWBYWTJSDKOWBV-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-fluoro-2-methylbenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-fluoro-2-methylbenzoyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

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): 2.0703
• LogD (pH = 7.4): 2.0703
• Log P: 2.0703003
• 摩尔折射率: 91.5112 cm^3
• 极化性: 34.726627 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2