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

• ChemBase编号: 686927
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(C(=O)N2CC(NCC2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O/c1-19-18-27(15-13-25-19)23(28)24(16-21-10-6-7-11-22(21)17-24)26(2)14-12-20-8-4-3-5-9-20/h3-11,19,25H,12-18H2,1-2H3
• InChIKey: GEFWOZBUHRNWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-2-(3-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: N-methyl-2-[(3-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: 1
• LogD (pH = 5.5): -1.6421707
• LogD (pH = 7.4): 1.8422755
• Log P: 3.5432804
• 摩尔折射率: 114.6173 cm^3
• 极化性: 44.783928 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.93
• LOG S: -5.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5