N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 537234
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c1-2-22-14-17(12-18(22)23)20-19(24)16-8-6-15(7-9-16)13-21-10-4-3-5-11-21/h6-9,17H,2-5,10-14H2,1H3,(H,20,24)
• InChIKey: KOHKHLXBWVGTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.002225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7342019
• LogD (pH = 7.4): -0.117317215
• Log P: 1.4397807
• 摩尔折射率: 95.5672 cm^3
• 极化性: 36.530785 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5