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

• ChemBase编号: 520340
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-27-13-12-25-11-8-23-20(25)16-6-9-24(10-7-16)19(26)5-3-15-2-4-17(21)18(22)14-15/h2,4,8,11,14,16H,3,5-7,9-10,12-13H2,1H3
• InChIKey: BBKGBBLAWMKBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7599591
• LogD (pH = 7.4): 2.4028742
• Log P: 2.4323735
• 摩尔折射率: 99.1469 cm^3
• 极化性: 37.472095 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7