2-(dimethylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 854480
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CN(C)C)cccn1
• Canonical SMILES: CN(CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O/c1-17-7-4-5-9-19(17)25-11-13-26(14-12-25)21-18(8-6-10-22-21)15-23-20(27)16-24(2)3/h4-10H,11-16H2,1-3H3,(H,23,27)
• InChIKey: QBCIKEOFMKGXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.218084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12950404
• LogD (pH = 7.4): 2.1680388
• Log P: 2.5458496
• 摩尔折射率: 111.5792 cm^3
• 极化性: 41.64745 Å^3
• 极化表面积: 51.71 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: 2.28
• LOG S: -3.35
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5