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

• ChemBase编号: 590451
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCCc2nc[nH]c2)c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O/c21-16(19-8-6-13-10-18-11-20-13)15-4-2-1-3-14(15)12-5-7-17-9-12/h1-4,10-12,17H,5-9H2,(H,18,20)(H,19,21)
• InChIKey: SGGBLYCMLGGADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099405
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3132904
• LogD (pH = 7.4): -2.2123888
• Log P: 0.7104999
• 摩尔折射率: 82.5207 cm^3
• 极化性: 31.334326 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: -0.06
• LOG S: -2.53
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5