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

• ChemBase编号: 363192
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(ncc1)CC)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-2-17-19-7-10-22(17)11-8-20-18(23)15-5-3-9-21(13-15)14-16-6-4-12-24-16/h4,6-7,10,12,15H,2-3,5,8-9,11,13-14H2,1H3,(H,20,23)
• InChIKey: MWEVZTGDSUEBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3033905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.586843
• LogD (pH = 7.4): -0.054930817
• Log P: 1.3511683
• 摩尔折射率: 92.9465 cm^3
• 极化性: 35.78874 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7