1-(cyclobutylmethyl)-3-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 586988
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc(c(cc1)C)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1)F)C)CC1CCC1
• InChI: InChI=1S/C19H27FN2O2/c1-14-6-7-16(10-17(14)20)11-21-13-19(24)8-3-9-22(18(19)23)12-15-4-2-5-15/h6-7,10,15,21,24H,2-5,8-9,11-13H2,1H3
• InChIKey: PFWOHJXZLDJGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(3-fluoro-4-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2883932
• LogD (pH = 7.4): 1.376066
• Log P: 2.5348663
• 摩尔折射率: 92.3501 cm^3
• 极化性: 35.74933 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6