2-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 315213
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C1(C(=O)N2Cc3c(CC2)cccc3)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O/c1-2-26-13-15-28(16-14-26)25(17-21-8-4-5-9-22(21)18-25)24(29)27-12-11-20-7-3-6-10-23(20)19-27/h3-10H,2,11-19H2,1H3
• InChIKey: HAVMYSGXDSWCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2170535
• LogD (pH = 7.4): 2.9724476
• Log P: 3.6177886
• 摩尔折射率: 118.7964 cm^3
• 极化性: 45.965553 Å^3
• 极化表面积: 26.79 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: 2.74
• LOG S: -2.4
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2