1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 564830
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(c[nH]n1)CNC(=O)C1CN(Cc2occc2)CCC1)c1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(14-4-1-7-23(12-14)13-16-5-2-8-25-16)20-10-15-11-21-22-18(15)17-6-3-9-26-17/h2-3,5-6,8-9,11,14H,1,4,7,10,12-13H2,(H,20,24)(H,21,22)
• InChIKey: LIIPDAJRCQEZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8675995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4478154
• LogD (pH = 7.4): 1.2962178
• Log P: 2.4595215
• 摩尔折射率: 101.8925 cm^3
• 极化性: 39.94392 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6