4-{2-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 674821
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-16-14-19-20(27-13-12-26-19)15-18(16)21(24)23-6-3-2-4-17(23)5-7-22-8-10-25-11-9-22/h14-15,17H,2-13H2,1H3
• InChIKey: GFIVBCNRGIRYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-(2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46067744
• LogD (pH = 7.4): 1.8909712
• Log P: 2.0680292
• 摩尔折射率: 104.6996 cm^3
• 极化性: 40.262646 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4