(3-{2-[1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 372031
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(C2CN(C(=O)c3cc(F)cnc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cncc(c1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)7-4-9-24-10-6-22-18(24)15-5-3-8-25(14-15)19(26)16-11-17(20)13-21-12-16/h6,10-13,15H,3-5,7-9,14H2,1-2H3
• InChIKey: WEVIINXDASAMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(5-fluoropyridin-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1545417
• LogD (pH = 7.4): -1.3410969
• Log P: 0.9287524
• 摩尔折射率: 99.8082 cm^3
• 极化性: 37.48404 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6