1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 595087
• 分子式: C20H31FN2O4
• 平均质量: 382.4695432
• 单一同位素质量: 382.2267857
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC(CO)(C)C)C)O
• Canonical SMILES: OCC(CN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C)(C)C
• InChI: InChI=1S/C20H31FN2O4/c1-19(2,14-24)12-22(3)13-20(26)8-5-9-23(18(20)25)11-15-10-16(27-4)6-7-17(15)21/h6-7,10,24,26H,5,8-9,11-14H2,1-4H3
• InChIKey: WSUGBNRQGPVWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9135836
• LogD (pH = 7.4): -0.40657505
• Log P: 1.3632087
• 摩尔折射率: 102.4408 cm^3
• 极化性: 39.725113 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.8
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8