1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 729813
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1nocc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1nocc1
• InChI: InChI=1S/C18H22FN3O3/c1-21(12-16-7-10-25-20-16)13-18(24)8-2-9-22(17(18)23)11-14-3-5-15(19)6-4-14/h3-7,10,24H,2,8-9,11-13H2,1H3
• InChIKey: IPCNGVNVVDZDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2079108
• LogD (pH = 7.4): 1.1893383
• Log P: 1.3498374
• 摩尔折射率: 91.593 cm^3
• 极化性: 34.81753 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.77
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6