1-(3-chlorophenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one

• ChemBase编号: 860494
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2cnccc2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H21ClN4O2/c1-22(12-15-4-3-7-21-11-15)13-18(25)23-8-9-24(19(26)14-23)17-6-2-5-16(20)10-17/h2-7,10-11H,8-9,12-14H2,1H3
• InChIKey: XSZOIGFPRIBKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2981205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042566597
• LogD (pH = 7.4): 0.97956735
• Log P: 1.0242339
• 摩尔折射率: 100.4576 cm^3
• 极化性: 38.835293 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: 1.93
• LOG S: -2.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5