N-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 356366
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H30N4O2/c1-17-4-3-5-21(23-17)15-26-12-11-25(16-22(26)10-13-27)14-19-6-8-20(9-7-19)24-18(2)28/h3-9,22,27H,10-16H2,1-2H3,(H,24,28)
• InChIKey: DFJYAGDOPQBVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2054996
• LogD (pH = 7.4): 0.5783187
• Log P: 1.14874
• 摩尔折射率: 112.8667 cm^3
• 极化性: 43.34116 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.89
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7