1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 353395
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCn1ccnc1C
• InChI: InChI=1S/C20H25F2N3O/c1-15-23-9-12-24(15)11-8-20(26)25-10-2-3-17(14-25)5-4-16-6-7-18(21)19(22)13-16/h6-7,9,12-13,17H,2-5,8,10-11,14H2,1H3
• InChIKey: ORLWBTBAFIFZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0681362
• LogD (pH = 7.4): 2.836892
• Log P: 3.0806062
• 摩尔折射率: 97.0932 cm^3
• 极化性: 36.673077 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6