4-(4-fluorophenoxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine

• ChemBase编号: 768421
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H21FN4O2/c19-12-1-3-13(4-2-12)25-14-6-9-23(10-7-14)18(24)17-16-15(5-8-20-17)21-11-22-16/h1-4,11,14,17,20H,5-10H2,(H,21,22)
• InChIKey: XVNQSRBVXHUMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine
• 别名: 4-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6129733
• LogD (pH = 7.4): 0.54960096
• Log P: 0.65542537
• 摩尔折射率: 90.8324 cm^3
• 极化性: 34.8826 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.26
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3