2-(4-methoxyphenyl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 765562
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-4-17(5-7-20)13-21(25)23-14-19-3-2-12-24(16-19)15-18-8-10-22-11-9-18/h4-11,19H,2-3,12-16H2,1H3,(H,23,25)
• InChIKey: ATKAHYYAWUDIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(4-pyridinylmethyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.516879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92263806
• LogD (pH = 7.4): 0.83924675
• Log P: 1.9058206
• 摩尔折射率: 103.1737 cm^3
• 极化性: 40.119255 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.58
• LOG S: -2.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6