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

• ChemBase编号: 752758
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O/c23-18(20-9-8-17-12-19-14-21-17)16-6-4-15(5-7-16)13-22-10-2-1-3-11-22/h4-7,12,14H,1-3,8-11,13H2,(H,19,21)(H,20,23)
• InChIKey: QFORBTZRFCQJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.19969
• LogD (pH = 7.4): 0.1538964
• Log P: 1.7638128
• 摩尔折射率: 92.4624 cm^3
• 极化性: 35.09283 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6