2-(3,4-dimethylpiperazine-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 767898
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N2CC(N(CC2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-20-19-28(16-15-26(20)2)24(29)25(17-22-11-7-8-12-23(22)18-25)27(3)14-13-21-9-5-4-6-10-21/h4-12,20H,13-19H2,1-3H3
• InChIKey: GGNCPIPLLDZMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylpiperazine-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-(3,4-dimethylpiperazine-1-carbonyl)-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: 2-[(3,4-dimethyl-1-piperazinyl)carbonyl]-N-methyl-N-(2-phenylethyl)-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19558106
• LogD (pH = 7.4): 2.7525175
• Log P: 3.9263282
• 摩尔折射率: 119.912 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.74
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5