2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 630258
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C19H22N4O2/c24-18(22-13-15-6-8-20-9-7-15)12-17-19(25)21-10-11-23(17)14-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,21,25)(H,22,24)
• InChIKey: QRHGUTNEKBJXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.973415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76614136
• LogD (pH = 7.4): 0.41989544
• Log P: 0.4883209
• 摩尔折射率: 95.1391 cm^3
• 极化性: 36.964394 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.07
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6