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

• ChemBase编号: 651709
• 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)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O/c22-17(19-8-7-16-11-18-13-20-16)15-5-3-14(4-6-15)12-21-9-1-2-10-21/h3-6,11,13H,1-2,7-10,12H2,(H,18,20)(H,19,22)
• InChIKey: CHQMHDAAMAJSAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7115765
• LogD (pH = 7.4): -0.42321676
• Log P: 1.3192441
• 摩尔折射率: 87.8614 cm^3
• 极化性: 33.250412 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: 0.47
• LOG S: -1.78
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6