2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 574653
• 分子式: C30H32FN5O3
• 平均质量: 529.6051832
• 单一同位素质量: 529.24891813
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN(Cc2nonc2C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCCCC1c1cccnc1)c1ccc(cc1)F
• InChI: InChI=1S/C30H32FN5O3/c1-21-27(34-39-33-21)19-35(2)18-25-16-23(22-8-11-26(31)12-9-22)10-13-29(25)38-20-30(37)36-15-4-3-7-28(36)24-6-5-14-32-17-24/h5-6,8-14,16-17,28H,3-4,7,15,18-20H2,1-2H3
• InChIKey: XCLQZEMOZIWHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(4'-fluoro-4-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethoxy}-3-biphenylyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.511013
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8590329
• LogD (pH = 7.4): 3.5871425
• Log P: 3.6083858
• 摩尔折射率: 147.4371 cm^3
• 极化性: 57.17105 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.55
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 9