(3-{2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 664405
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(cc(cc1)F)F
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H26F2N4O/c1-24(2)9-3-10-25-13-8-23-19(25)15-6-11-26(12-7-15)20(27)17-5-4-16(21)14-18(17)22/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3
• InChIKey: LAKZECNFZRBFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,4-difluorobenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9637611
• LogD (pH = 7.4): -0.13836987
• Log P: 2.1332192
• 摩尔折射率: 102.3355 cm^3
• 极化性: 38.065296 Å^3
• 极化表面积: 41.37 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: 0.84
• LOG S: -2.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6