1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(pentan-3-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 784641
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(CC)CC)O
• Canonical SMILES: CCC(NCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C18H26F2N2O2/c1-3-14(4-2)21-12-18(24)8-5-9-22(17(18)23)11-13-6-7-15(19)16(20)10-13/h6-7,10,14,21,24H,3-5,8-9,11-12H2,1-2H3
• InChIKey: AUGKPCULKZDZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(pentan-3-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(pentan-3-ylamino)methyl]piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-{[(1-ethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.463779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4413696
• LogD (pH = 7.4): 0.48258722
• Log P: 2.757429
• 摩尔折射率: 89.1977 cm^3
• 极化性: 34.415016 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7