1-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 409965
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O2/c1-19(12-15-17-6-7-18-15)16(21)13-4-8-20(9-5-13)11-14-3-2-10-22-14/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,17,18)
• InChIKey: KIBVJURMKPPBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9319978
• LogD (pH = 7.4): -0.5525572
• Log P: 0.36757892
• 摩尔折射率: 83.8835 cm^3
• 极化性: 32.188084 Å^3
• 极化表面积: 65.37 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: -0.01
• LOG S: -2.71
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5