N-[2-(1H-imidazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 780456
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O/c22-17(20-8-6-16-11-19-12-21-16)14-4-1-3-13(9-14)15-5-2-7-18-10-15/h1,3-4,9,11-12,15,18H,2,5-8,10H2,(H,19,21)(H,20,22)
• InChIKey: NCJXBJXWCFRDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.096897
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8501804
• LogD (pH = 7.4): -1.3709698
• Log P: 1.1550685
• 摩尔折射率: 87.1217 cm^3
• 极化性: 33.17508 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5