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

• ChemBase编号: 395049
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H28N4O2/c1-4-5-8-16-18(24)21(3)10-11-22(16)17(23)14-20(2)13-15-7-6-9-19-12-15/h6-7,9,12,16H,4-5,8,10-11,13-14H2,1-3H3
• InChIKey: VBZUKJBGNYRCSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23862432
• LogD (pH = 7.4): 0.6980307
• Log P: 0.74265486
• 摩尔折射率: 94.0951 cm^3
• 极化性: 36.582676 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.6
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7