1-{4-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 712018
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N(Cc2ccccc2)C)c(CNC2CCN(C(=O)C)CC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC1CCN(CC1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17(26)25-13-10-20(11-14-25)23-15-19-9-6-12-22-21(19)24(2)16-18-7-4-3-5-8-18/h3-9,12,20,23H,10-11,13-16H2,1-2H3
• InChIKey: GKARISULDNPCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 3-{[(1-acetyl-4-piperidinyl)amino]methyl}-N-benzyl-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1336151
• LogD (pH = 7.4): 0.28812367
• Log P: 1.9945972
• 摩尔折射率: 106.2261 cm^3
• 极化性: 40.58896 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6