1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 388970
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H23N3O/c1-15-5-4-10-21-19(15)22-11-13-23(14-12-22)20(24)18-9-8-16-6-2-3-7-17(16)18/h2-7,10,18H,8-9,11-14H2,1H3
• InChIKey: AFOHBQQBVBLENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-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): 2.313381
• LogD (pH = 7.4): 3.3574638
• Log P: 3.4725316
• 摩尔折射率: 96.5411 cm^3
• 极化性: 36.411037 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2