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

• ChemBase编号: 682491
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(C1CN(Cc2oc(cc2)C)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(o1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H24N4O2/c1-15-4-9-19(27-15)14-25-12-2-3-17(13-25)21(26)23-18-7-5-16(6-8-18)20-10-11-22-24-20/h4-11,17H,2-3,12-14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: GFEPOBHEIPGRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1031885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24446405
• LogD (pH = 7.4): 1.4870127
• Log P: 2.709181
• 摩尔折射率: 107.3476 cm^3
• 极化性: 41.18601 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: 3.84
• LOG S: -4.81
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5