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

• ChemBase编号: 538949
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-8-9-19(26-14)16-6-2-3-7-18(16)22-20(25)24-12-4-5-15(13-24)17-10-11-21-23-17/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,23)(H,22,25)
• InChIKey: YCYHFSKCPCHPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0928724
• LogD (pH = 7.4): 3.092954
• Log P: 3.09296
• 摩尔折射率: 101.989 cm^3
• 极化性: 38.96278 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3