N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 651196
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N1CCCC1)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H25N3O2/c22-17(21-10-1-2-11-21)13-20-18(23)15-7-5-14(6-8-15)16-4-3-9-19-12-16/h5-8,16,19H,1-4,9-13H2,(H,20,23)
• InChIKey: XHWCYQAUAMMFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-piperidin-3-ylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.079357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.463593
• LogD (pH = 7.4): -1.7519857
• Log P: 0.7547711
• 摩尔折射率: 90.6183 cm^3
• 极化性: 34.615383 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4