1-(furan-2-ylmethyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 823829
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2c(CNC(=O)C3CN(Cc4occc4)CCC3)cccn2)cncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-5-2-9-24(13-17)14-18-6-3-11-27-18)23-12-16-4-1-7-22-19(16)25-10-8-21-15-25/h1,3-4,6-8,10-11,15,17H,2,5,9,12-14H2,(H,23,26)
• InChIKey: QSPKDDKMGNQDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.980551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8935573
• LogD (pH = 7.4): 0.26746973
• Log P: 1.4850636
• 摩尔折射率: 112.656 cm^3
• 极化性: 39.043804 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6