1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 406603
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CCOc2ccccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCOc1ccccc1
• InChI: InChI=1S/C20H22F2N2O2/c21-18-9-8-15(13-19(18)22)23-16-5-4-11-24(14-16)20(25)10-12-26-17-6-2-1-3-7-17/h1-3,6-9,13,16,23H,4-5,10-12,14H2
• InChIKey: RCHJUZGEGAVGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: N-(3,4-difluorophenyl)-1-(3-phenoxypropanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1853821
• LogD (pH = 7.4): 3.1963065
• Log P: 3.1964476
• 摩尔折射率: 96.8476 cm^3
• 极化性: 36.306087 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6