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

• ChemBase编号: 474132
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)F)Cl)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C20H26ClFN4O/c1-24(2)9-4-11-25-12-8-23-19(25)16-5-3-10-26(14-16)20(27)15-6-7-18(22)17(21)13-15/h6-8,12-13,16H,3-5,9-11,14H2,1-2H3
• InChIKey: HCSDXQSVKPOLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-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): -1.3328071
• LogD (pH = 7.4): 0.4806205
• Log P: 2.7504694
• 摩尔折射率: 106.7699 cm^3
• 极化性: 40.283722 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: 2.12
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6