N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 490652
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccnc1)C)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-25(17-19-9-5-11-23-16-19)21(27)15-20-22(28)24-12-14-26(20)13-6-10-18-7-3-2-4-8-18/h2-5,7-9,11,16,20H,6,10,12-15,17H2,1H3,(H,24,28)
• InChIKey: YXYYWVSOTZINOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.092047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23156813
• LogD (pH = 7.4): 1.2655134
• Log P: 1.4452268
• 摩尔折射率: 109.3918 cm^3
• 极化性: 42.41607 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.05
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8