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

• ChemBase编号: 629092
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1CCCC1)F
• InChI: InChI=1S/C19H27FN2O3/c1-25-16-7-8-17(20)14(11-16)12-22-10-4-9-19(24,18(22)23)13-21-15-5-2-3-6-15/h7-8,11,15,21,24H,2-6,9-10,12-13H2,1H3
• InChIKey: MVEFKKVQPKSMEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1935636
• LogD (pH = 7.4): -0.18108997
• Log P: 1.9933296
• 摩尔折射率: 93.6423 cm^3
• 极化性: 36.521866 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5