1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 329956
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(CC(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21F2N3O2/c1-11-15(12(2)25-22-11)9-18(24)23-7-3-4-14(10-23)21-13-5-6-16(19)17(20)8-13/h5-6,8,14,21H,3-4,7,9-10H2,1-2H3
• InChIKey: LEKOTOWOTOJRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9592456
• LogD (pH = 7.4): 1.9721805
• Log P: 1.972348
• 摩尔折射率: 92.0912 cm^3
• 极化性: 33.38488 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4