N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 380978
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN4O2/c22-19-7-2-1-5-16(19)13-25-11-3-6-17(14-25)24-21(27)20-9-8-18(28-20)15-26-12-4-10-23-26/h1-2,4-5,7-10,12,17H,3,6,11,13-15H2,(H,24,27)
• InChIKey: BLZFKGXDPPDFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)piperidin-3-yl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.286499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1489116
• LogD (pH = 7.4): 2.4198399
• Log P: 2.5315273
• 摩尔折射率: 115.8768 cm^3
• 极化性: 39.318462 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6