N,N-dimethyl-2-(4-methyl-3-phenylpiperazine-1-carbonyl)aniline

• ChemBase编号: 431112
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N1CC(N(CC1)C)c1ccccc1)c1c(N(C)C)cccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H25N3O/c1-21(2)18-12-8-7-11-17(18)20(24)23-14-13-22(3)19(15-23)16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3
• InChIKey: NSJUXRYHNZUXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-methyl-3-phenylpiperazine-1-carbonyl)aniline
• IUPAC传统名: N,N-dimethyl-2-(4-methyl-3-phenylpiperazine-1-carbonyl)aniline
• 别名: N,N-dimethyl-2-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5456003
• LogD (pH = 7.4): 2.8778462
• Log P: 3.0106418
• 摩尔折射率: 99.6913 cm^3
• 极化性: 37.596916 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3