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

• ChemBase编号: 421103
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCCC
• Canonical SMILES: CCCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-3-4-9-20-13-18(23)8-5-10-21(17(18)22)12-14-11-15(24-2)6-7-16(14)19/h6-7,11,20,23H,3-5,8-10,12-13H2,1-2H3
• InChIKey: GYGJPMQCNYABET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.211864
• LogD (pH = 7.4): -0.12469923
• Log P: 1.9625268
• 摩尔折射率: 91.1027 cm^3
• 极化性: 35.406124 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8