(3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 486039
• 分子式: C19H27F2NO3
• 平均质量: 355.4193864
• 单一同位素质量: 355.19590017
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)F)F
• InChI: InChI=1S/C19H27F2NO3/c1-13-11-22(8-7-19(13,23)14-5-9-25-10-6-14)12-15-17(24-2)4-3-16(20)18(15)21/h3-4,13-14,23H,5-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: ANHFVOVKBMECNJ-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48519135
• LogD (pH = 7.4): 1.973618
• Log P: 2.185314
• 摩尔折射率: 92.8205 cm^3
• 极化性: 35.700962 Å^3
• 极化表面积: 41.93 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: 1.9
• LOG S: -2.41
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4