1-benzoyl-4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazine

• ChemBase编号: 396359
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)N2CCN(C(=O)c3ccccc3)CC2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-3-21-11-7-10-20(2,16-21)19(25)23-14-12-22(13-15-23)18(24)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: CIAPEJSOTRFOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazine
• IUPAC传统名: 1-benzoyl-4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazine
• 别名: 1-benzoyl-4-[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5088854
• LogD (pH = 7.4): -0.30828297
• Log P: 1.9006077
• 摩尔折射率: 100.073 cm^3
• 极化性: 38.37676 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3