1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 661976
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-16-3-2-6-22-18(16)14-23-9-11-25(12-10-23)20(26)19-5-4-17(27-19)13-24-8-7-21-15-24/h2-8,15H,9-14H2,1H3
• InChIKey: VPUANWWLUZRREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17849956
• LogD (pH = 7.4): 0.9623057
• Log P: 1.0299788
• 摩尔折射率: 102.6871 cm^3
• 极化性: 38.67731 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.93
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5