2-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 356656
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(CN(Cc2cc(OCC(=O)N)ccc2)CC1)c1ccccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-22-10-11-23(14-19(22)17-7-3-2-4-8-17)13-16-6-5-9-18(12-16)25-15-20(21)24/h2-9,12,19H,10-11,13-15H2,1H3,(H2,21,24)
• InChIKey: RWICFAFHQQLUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.523646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85066044
• LogD (pH = 7.4): 0.8940404
• Log P: 2.0593717
• 摩尔折射率: 99.3036 cm^3
• 极化性: 38.866253 Å^3
• 极化表面积: 58.8 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: 1.06
• LOG S: -2.58
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6