4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 422030
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2ccncc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O2/c1-21(13-16-7-9-20-10-8-16)14-18(24)22-11-12-23(19(25)15-22)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: BLGRJXXPCQQJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-phenylpiperazin-2-one
• 别名: 4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301339
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6710641
• LogD (pH = 7.4): 0.3621197
• Log P: 0.42018932
• 摩尔折射率: 95.6528 cm^3
• 极化性: 36.95456 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.39
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5