N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]aniline

• ChemBase编号: 685781
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H28N4O/c1-19(2)16-6-4-15(5-7-16)18(23)22-9-8-17(14-22)21-12-10-20(3)11-13-21/h4-7,17H,8-14H2,1-3H3
• InChIKey: GZDVNZABBPQAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4073412
• LogD (pH = 7.4): 0.37027267
• Log P: 1.193248
• 摩尔折射率: 95.9942 cm^3
• 极化性: 36.152527 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.68
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3