N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase编号: 586445
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H25FN4O2/c1-15-12-20(29-16(15)2)14-26-10-7-19(8-11-26)27-21(6-9-24-27)25-22(28)17-4-3-5-18(23)13-17/h3-6,9,12-13,19H,7-8,10-11,14H2,1-2H3,(H,25,28)
• InChIKey: VTDBSNMGONFJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-(1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.071179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49639723
• LogD (pH = 7.4): 2.2655482
• Log P: 3.2494922
• 摩尔折射率: 122.6101 cm^3
• 极化性: 41.174774 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.94
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5