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

• ChemBase编号: 575980
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(C(=O)N2CCN(CC2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O/c1-25-14-16-27(17-15-25)23(28)24(18-21-10-6-7-11-22(21)19-24)26(2)13-12-20-8-4-3-5-9-20/h3-11H,12-19H2,1-2H3
• InChIKey: VMTNSMAGONZURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-2-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: N-methyl-2-[(4-methyl-1-piperazinyl)carbonyl]-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): -0.3697802
• LogD (pH = 7.4): 2.377652
• Log P: 3.5097532
• 摩尔折射率: 115.4932 cm^3
• 极化性: 44.783928 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: 3.83
• LOG S: -5.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5