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

• ChemBase编号: 755914
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)COC)cccn1
• Canonical SMILES: COCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-25-14-17(24)21-13-15-5-4-8-20-18(15)23-11-9-22(10-12-23)16-6-2-3-7-19-16/h2-8H,9-14H2,1H3,(H,21,24)
• InChIKey: MLHHOGKMHIFRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: 2-methoxy-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.752717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20320913
• LogD (pH = 7.4): 1.2786374
• Log P: 1.3435931
• 摩尔折射率: 97.719 cm^3
• 极化性: 36.315544 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5