3-[3-oxo-4-(2-phenylethyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 771576
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c20-19(26)23-9-4-7-16(13-23)18(25)22-12-11-21(17(24)14-22)10-8-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H2,20,26)
• InChIKey: KYHXXFAMGFKPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-oxo-4-(2-phenylethyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[3-oxo-4-(2-phenylethyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[3-oxo-4-(2-phenylethyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.584577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.087052085
• LogD (pH = 7.4): -0.087051906
• Log P: -0.087051906
• 摩尔折射率: 97.8783 cm^3
• 极化性: 37.599026 Å^3
• 极化表面积: 86.95 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: 1
• Log P: -0.34
• LOG S: -2.83
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4