3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 323487
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H30N2O4/c1-24-11-8-21-20(23)5-3-16-6-9-22(10-7-16)15-17-2-4-18-19(14-17)26-13-12-25-18/h2,4,14,16H,3,5-13,15H2,1H3,(H,21,23)
• InChIKey: SAMHIDFOKALTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.83009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4266394
• LogD (pH = 7.4): 0.31136227
• Log P: 1.5038139
• 摩尔折射率: 100.8785 cm^3
• 极化性: 39.43541 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.58
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7