1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 316063
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(o1)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-6-19(27-15)14-25-11-8-16(9-12-25)21(26)23-18-4-2-3-17(13-18)20-7-10-22-24-20/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: DDFREIKKZHJSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-furyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.934274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2555785
• LogD (pH = 7.4): 1.5073297
• Log P: 2.5532737
• 摩尔折射率: 107.5016 cm^3
• 极化性: 41.18736 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.88
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5