1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(2-fluorophenyl)propan-1-one

• ChemBase编号: 481815
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CCc2c(F)cccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)15-16-26-14-11-23-21(26)18-9-12-25(13-10-18)20(27)8-7-17-5-3-4-6-19(17)22/h3-6,11,14,18H,7-10,12-13,15-16H2,1-2H3
• InChIKey: VDGRKDLATVBTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
• 别名: 2-(2-{1-[3-(2-fluorophenyl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1408442
• LogD (pH = 7.4): 0.82409006
• Log P: 2.3552916
• 摩尔折射率: 105.9061 cm^3
• 极化性: 40.41244 Å^3
• 极化表面积: 41.37 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: 2.3
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7