4-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 794048
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-24-21-14-18-6-4-5-17(18)13-19(21)15-23-8-3-2-7-20(23)16-22-9-11-25-12-10-22/h13-14,20H,2-12,15-16H2,1H3
• InChIKey: NLIILWKVSVXRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32277793
• LogD (pH = 7.4): 2.0077367
• Log P: 3.474934
• 摩尔折射率: 102.8509 cm^3
• 极化性: 40.03453 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.43
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5