4-{1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 433048
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H33N3O/c1-21(2,24-11-13-25-14-12-24)17-22-7-9-23(10-8-22)20-15-18-5-3-4-6-19(18)16-20/h3-6,20H,7-17H2,1-2H3
• InChIKey: BOBNEVJWLQRIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0615058
• LogD (pH = 7.4): 0.8484121
• Log P: 2.6473746
• 摩尔折射率: 104.5362 cm^3
• 极化性: 40.90664 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.51
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4