3-[(tert-butylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 558221
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-16(2,3)19-12-17(22)9-4-10-20(15(17)21)11-13-5-7-14(18)8-6-13/h5-8,19,22H,4,9-12H2,1-3H3
• InChIKey: KQGOAZPHIOTERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3185849
• LogD (pH = 7.4): -0.20265141
• Log P: 1.8502587
• 摩尔折射率: 84.5715 cm^3
• 极化性: 32.871147 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5