3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 495185
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(C)C)F
• InChI: InChI=1S/C16H23FN2O3/c1-18(2)11-16(21)7-4-8-19(15(16)20)10-12-9-13(22-3)5-6-14(12)17/h5-6,9,21H,4,7-8,10-11H2,1-3H3
• InChIKey: QOHGCLRLVYATQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(dimethylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4446335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1439948
• LogD (pH = 7.4): -0.5205175
• Log P: 1.0216757
• 摩尔折射率: 82.5238 cm^3
• 极化性: 31.739319 Å^3
• 极化表面积: 53.01 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: 1.88
• LOG S: -1.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3