1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 491897
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(cnc1)CCOC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O3/c1-24-9-7-22-14-19-10-16(22)11-20-18(23)15-4-2-6-21(12-15)13-17-5-3-8-25-17/h3,5,8,10,14-15H,2,4,6-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: VZGBYOXDVHEJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0165415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0696683
• LogD (pH = 7.4): -0.93773353
• Log P: 0.32334557
• 摩尔折射率: 95.3235 cm^3
• 极化性: 36.494064 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.22
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8