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

• ChemBase编号: 416874
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(F)cncc1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C18H24FN5O/c1-22(2)10-11-23-9-7-21-17(23)14-4-3-8-24(13-14)18(25)15-5-6-20-12-16(15)19/h5-7,9,12,14H,3-4,8,10-11,13H2,1-2H3
• InChIKey: HQBIJAYBIJFTTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6160178
• LogD (pH = 7.4): -0.66051674
• Log P: 0.86879265
• 摩尔折射率: 94.9428 cm^3
• 极化性: 35.649693 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5