4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 712657
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H21FN4O/c22-18-3-1-15(2-4-18)13-16-7-11-26(12-8-16)21(27)20-14-19(24-25-20)17-5-9-23-10-6-17/h1-6,9-10,14,16H,7-8,11-13H2,(H,24,25)
• InChIKey: QTTAHLOMRRYSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• 别名: 4-(5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.310167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1603181
• LogD (pH = 7.4): 3.163995
• Log P: 3.1692865
• 摩尔折射率: 102.705 cm^3
• 极化性: 39.51464 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4