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

• ChemBase编号: 589792
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H25N5O/c1-23-13-11-20-19(23)8-5-15-4-2-3-12-24(15)14-16-6-7-18(25-16)17-9-10-21-22-17/h6-7,9-11,13,15H,2-5,8,12,14H2,1H3,(H,21,22)
• InChIKey: MVAKLXDBSXWMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4541907
• LogD (pH = 7.4): 0.7131028
• Log P: 2.5708027
• 摩尔折射率: 98.3784 cm^3
• 极化性: 38.587543 Å^3
• 极化表面积: 62.88 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: 1
• Log P: 1.98
• LOG S: -2.36
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6