1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 675207
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O/c1-15-13-18(14-16(2)22-15)23-9-11-24(12-10-23)21(25)20-8-7-17-5-3-4-6-19(17)20/h3-6,13-14,20H,7-12H2,1-2H3
• InChIKey: ZUXYRNOSDRQQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71598953
• LogD (pH = 7.4): 1.0153193
• Log P: 2.627393
• 摩尔折射率: 100.3694 cm^3
• 极化性: 38.172997 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: 3.09
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2