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

• ChemBase编号: 675736
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-12-19-20(25-11-10-24-19)13-17(16)14-22-5-3-2-4-18(22)15-21-6-8-23-9-7-21/h12-13,18H,2-11,14-15H2,1H3
• InChIKey: AOALLDFLKXWGIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.530914
• LogD (pH = 7.4): 1.1398373
• Log P: 2.6514738
• 摩尔折射率: 99.5051 cm^3
• 极化性: 38.94033 Å^3
• 极化表面积: 34.17 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: 2.28
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4