2-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 566713
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c21-19(25)16-23-8-4-5-17(15-23)20(26)24-11-9-22(10-12-24)13-14-27-18-6-2-1-3-7-18/h1-3,6-7,17H,4-5,8-16H2,(H2,21,25)
• InChIKey: MPMZIKVWCSXVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9876964
• LogD (pH = 7.4): -0.21625133
• Log P: 0.22180697
• 摩尔折射率: 104.3407 cm^3
• 极化性: 40.805164 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7