N-{4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 622157
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)c1ccccc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O/c1-16(24)21-19-10-8-17(9-11-19)14-23-13-12-22(2)20(15-23)18-6-4-3-5-7-18/h3-11,20H,12-15H2,1-2H3,(H,21,24)
• InChIKey: LMTJPEYRKYBZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20239204
• LogD (pH = 7.4): 1.5198063
• Log P: 2.7837126
• 摩尔折射率: 99.7966 cm^3
• 极化性: 38.201385 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4