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

• ChemBase编号: 412503
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(C(=O)N2CCN(CC2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N3O/c1-24-12-14-26(15-13-24)22(27)23(16-20-10-6-7-11-21(20)17-23)25(2)18-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3
• InChIKey: YOJSAMJRRFGMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47754994
• LogD (pH = 7.4): 2.2831187
• Log P: 3.221092
• 摩尔折射率: 110.7382 cm^3
• 极化性: 43.014668 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -0.95
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4