1-{2-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 517371
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2n(ccn2)CCN2CC(C(=O)N)CCC2)oc(c(c1)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1ccnc1c1oc(c(c1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-10-15(23-13(12)2)17-19-5-7-21(17)9-8-20-6-3-4-14(11-20)16(18)22/h5,7,10,14H,3-4,6,8-9,11H2,1-2H3,(H2,18,22)
• InChIKey: FTTFUAGCDMULRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.075691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9695467
• LogD (pH = 7.4): -0.3636633
• Log P: 1.3171715
• 摩尔折射率: 99.6621 cm^3
• 极化性: 34.47216 Å^3
• 极化表面积: 77.29 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: 0.71
• LOG S: -2.11
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5