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

• ChemBase编号: 350819
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)11-3-12-26-15-10-23-21(26)18-8-13-25(14-9-18)20(27)16-17-4-6-19(22)7-5-17/h4-7,10,15,18H,3,8-9,11-14,16H2,1-2H3
• InChIKey: IOGRHNMFWKZNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethanone
• 别名: 3-(2-{1-[(4-fluorophenyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1262977
• LogD (pH = 7.4): -0.30090642
• Log P: 1.9706827
• 摩尔折射率: 106.1705 cm^3
• 极化性: 40.411434 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: 2.0
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7