2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 508364
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-16-5-4-10-22-21(16)24-13-11-23(12-14-24)20(25)15-18-9-8-17-6-2-3-7-19(17)18/h2-7,10,18H,8-9,11-15H2,1H3
• InChIKey: RLXXQPUMDNJXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5019822
• LogD (pH = 7.4): 3.5460653
• Log P: 3.661133
• 摩尔折射率: 101.1162 cm^3
• 极化性: 38.179546 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3