1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 721329
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c[nH]c1)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O2/c21-16(18-6-3-14-10-17-12-19-14)13-4-7-20(8-5-13)11-15-2-1-9-22-15/h1-2,9-10,12-13H,3-8,11H2,(H,17,19)(H,18,21)
• InChIKey: KNHZJSTVMZNONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.09866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1312602
• LogD (pH = 7.4): -0.62332946
• Log P: 0.38922104
• 摩尔折射率: 83.837 cm^3
• 极化性: 32.18872 Å^3
• 极化表面积: 74.16 Å^2