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

• ChemBase编号: 748451
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1nocc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1nocc1
• InChI: InChI=1S/C18H21F2N3O3/c1-22(11-14-5-8-26-21-14)12-18(25)6-2-7-23(17(18)24)10-13-3-4-15(19)16(20)9-13/h3-5,8-9,25H,2,6-7,10-12H2,1H3
• InChIKey: ZERUGEVYCXKIBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06520886
• LogD (pH = 7.4): 1.3320403
• Log P: 1.4925394
• 摩尔折射率: 91.8094 cm^3
• 极化性: 34.56939 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: 1.74
• LOG S: -2.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6