1-(furan-3-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 495408
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(C1CN(Cc2cocc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccoc1)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C20H22N4O2/c25-20(17-2-1-10-24(13-17)12-15-8-11-26-14-15)22-18-5-3-16(4-6-18)19-7-9-21-23-19/h3-9,11,14,17H,1-2,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: MLEZHUHBKFFXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24307126
• LogD (pH = 7.4): 1.5162523
• Log P: 2.5896187
• 摩尔折射率: 102.3204 cm^3
• 极化性: 39.4185 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: 3.34
• LOG S: -3.68
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5