(2-{2-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 708939
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-23(2)11-12-24-10-7-22-18(24)14-5-8-25(9-6-14)19(26)15-3-4-16(20)17(21)13-15/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3
• InChIKey: ZBOCMLBUIOBEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,4-difluorobenzoyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3,4-difluorobenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4228764
• LogD (pH = 7.4): 0.54205793
• Log P: 2.0732596
• 摩尔折射率: 97.4701 cm^3
• 极化性: 36.23094 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5