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

• ChemBase编号: 562210
• 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)c2cc(c(cc2)C)F)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-5-6-18(15-19(16)22)21(27)26-12-7-17(8-13-26)20-23-9-14-25(20)11-4-10-24(2)3/h5-6,9,14-15,17H,4,7-8,10-13H2,1-3H3
• InChIKey: IRFLBVBGUQJARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-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): -1.5930417
• LogD (pH = 7.4): 0.23234957
• Log P: 2.5039387
• 摩尔折射率: 107.1603 cm^3
• 极化性: 40.1232 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: 1.66
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6