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

• ChemBase编号: 641572
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1F)F)C)CC1CCC1
• InChI: InChI=1S/C19H26F2N2O2/c1-13-6-7-15(17(21)16(13)20)10-22-12-19(25)8-3-9-23(18(19)24)11-14-4-2-5-14/h6-7,14,22,25H,2-5,8-12H2,1H3
• InChIKey: SBTKWRMGMKBRDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3211663
• LogD (pH = 7.4): 2.047531
• Log P: 2.6775684
• 摩尔折射率: 92.5665 cm^3
• 极化性: 35.45915 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: 3.58
• LOG S: -4.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6