1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 631629
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(C(=O)NCCc2nc[nH]c2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O2/c21-16(18-6-5-14-9-17-12-19-14)13-3-1-7-20(10-13)11-15-4-2-8-22-15/h2,4,8-9,12-13H,1,3,5-7,10-11H2,(H,17,19)(H,18,21)
• InChIKey: ZCDSJRFNOCYOMZ-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-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.189003
• LogD (pH = 7.4): -0.7180735
• Log P: 0.5451285
• 摩尔折射率: 83.683 cm^3
• 极化性: 32.18872 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 0.72
• LOG S: -2.02
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6