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

• ChemBase编号: 340873
• 分子式: C19H28FNO3
• 平均质量: 337.4289232
• 单一同位素质量: 337.20532198
• SMILES: [C@]1([C@@H](CN(Cc2c(ccc(c2)F)OC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)F
• InChI: InChI=1S/C19H28FNO3/c1-14-12-21(13-15-11-17(20)3-4-18(15)23-2)8-7-19(14,22)16-5-9-24-10-6-16/h3-4,11,14,16,22H,5-10,12-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: COYSMPVGNNIZLM-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-fluoro-2-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): -0.34538528
• LogD (pH = 7.4): 1.40767
• Log P: 2.042612
• 摩尔折射率: 92.6041 cm^3
• 极化性: 35.98757 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: 1.89
• LOG S: -2.27
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4