2,4,6-trimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 377571
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(cc(cc2C)C)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-12-16(2)19(17(3)13-15)21(26)23-14-18-6-5-7-22-20(18)25-10-8-24(4)9-11-25/h5-7,12-13H,8-11,14H2,1-4H3,(H,23,26)
• InChIKey: YJXVAKVLJSVPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2,4,6-trimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2,4,6-trimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.814168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6487917
• LogD (pH = 7.4): 3.3350954
• Log P: 3.644248
• 摩尔折射率: 108.4046 cm^3
• 极化性: 40.137054 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4