(3R,4R)-4-cyclobutyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 819846
• 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(cc(c(c2)OC)OC)F)CC1)C)(C1CCC1)O
• Canonical SMILES: COc1cc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)c(cc1OC)F
• InChI: InChI=1S/C19H28FNO3/c1-13-11-21(8-7-19(13,22)15-5-4-6-15)12-14-9-17(23-2)18(24-3)10-16(14)20/h9-10,13,15,22H,4-8,11-12H2,1-3H3/t13-,19+/m1/s1
• InChIKey: IDQPUMGMJPBOQE-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-(2-fluoro-4,5-dimethoxybenzyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.28113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.551279
• LogD (pH = 7.4): 2.242829
• Log P: 2.6883
• 摩尔折射率: 92.3168 cm^3
• 极化性: 35.97268 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5