1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,2-dimethyloxan-4-yl)methyl]piperazine

• ChemBase编号: 830807
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O/c1-21(2)15-17(7-12-24-21)16-22-8-10-23(11-9-22)20-13-18-5-3-4-6-19(18)14-20/h3-6,17,20H,7-16H2,1-2H3
• InChIKey: ASFOHLABEWKFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,2-dimethyloxan-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,2-dimethyloxan-4-yl)methyl]piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0690804
• LogD (pH = 7.4): 1.3520331
• Log P: 3.2690175
• 摩尔折射率: 100.7361 cm^3
• 极化性: 39.38427 Å^3
• 极化表面积: 15.71 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: 2.42
• LOG S: -2.65
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3