3-(1-ethyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 591006
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C2CN(C(=O)c3oc(cc3)CN3CCCC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-23-13-9-21-19(23)16-6-5-12-24(14-16)20(25)18-8-7-17(26-18)15-22-10-3-4-11-22/h7-9,13,16H,2-6,10-12,14-15H2,1H3
• InChIKey: VZZNTDYXQXHYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4290016
• LogD (pH = 7.4): 0.9606627
• Log P: 1.6093686
• 摩尔折射率: 101.9649 cm^3
• 极化性: 38.52996 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.1
• LOG S: -2.74
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5