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

• ChemBase编号: 415938
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O/c1-14(2)25-12-9-23-20(25)16-7-10-24(11-8-16)19(26)6-4-15-3-5-17(21)18(22)13-15/h3,5,9,12-14,16H,4,6-8,10-11H2,1-2H3
• InChIKey: PMDILEDRMOECLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5838
• LogD (pH = 7.4): 3.2236667
• Log P: 3.252732
• 摩尔折射率: 97.2708 cm^3
• 极化性: 36.74148 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5