3-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 687608
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5O/c1-2-14(11-22-9-7-18-13-22)10-21(8-1)12-15-3-4-17(23-15)16-5-6-19-20-16/h3-7,9,13-14H,1-2,8,10-12H2,(H,19,20)
• InChIKey: AGTGVKGMWPJREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.207305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8172859
• LogD (pH = 7.4): 0.068830386
• Log P: 1.6493961
• 摩尔折射率: 89.4124 cm^3
• 极化性: 34.979134 Å^3
• 极化表面积: 62.88 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: 1
• Log P: 1.37
• LOG S: -1.63
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5