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

• ChemBase编号: 592560
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c20-19(25)23-9-4-7-17(15-23)18(24)22-13-11-21(12-14-22)10-8-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H2,20,25)
• InChIKey: VPKPUKZTFHNSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96313685
• LogD (pH = 7.4): 0.56931955
• Log P: 0.8131998
• 摩尔折射率: 98.1972 cm^3
• 极化性: 37.815266 Å^3
• 极化表面积: 69.88 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: 0.37
• LOG S: -2.03
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4