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

• ChemBase编号: 658163
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(C(=O)NCCn2cncc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1cncc1
• InChI: InChI=1S/C16H22N4O2/c21-16(18-6-9-19-8-5-17-13-19)14-3-1-7-20(11-14)12-15-4-2-10-22-15/h2,4-5,8,10,13-14H,1,3,6-7,9,11-12H2,(H,18,21)
• InChIKey: XJMHDKPWYFKKBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9491863
• LogD (pH = 7.4): -0.75099355
• Log P: 0.5275677
• 摩尔折射率: 83.8789 cm^3
• 极化性: 32.189228 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 0.12
• LOG S: -2.82
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6