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

• ChemBase编号: 368878
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(ccc1)C)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1cccc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-5-4-6-16(11-15)13-23-19(25)12-18-20(26)22-9-10-24(18)14-17-7-2-3-8-21-17/h2-8,11,18H,9-10,12-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: HCNRVKHKMKVVIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.878718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89083207
• LogD (pH = 7.4): 1.0801778
• Log P: 1.0832142
• 摩尔折射率: 99.6581 cm^3
• 极化性: 38.729496 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: 1.82
• LOG S: -1.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6