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

• ChemBase编号: 369610
• 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)Cc2cc(F)ccc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)10-4-11-26-14-9-23-21(26)18-7-12-25(13-8-18)20(27)16-17-5-3-6-19(22)15-17/h3,5-6,9,14-15,18H,4,7-8,10-13,16H2,1-2H3
• InChIKey: PUIFYBFNBRFMIO-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-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(3-fluorophenyl)ethanone
• 别名: 3-(2-{1-[(3-fluorophenyl)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethyl-1-propanamine

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: 40.41142 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