3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 643295
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(OCCO4)cc3)CCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O4/c24-21(23-8-10-25-11-9-23)6-4-17-2-1-7-22(15-17)16-18-3-5-19-20(14-18)27-13-12-26-19/h3,5,14,17H,1-2,4,6-13,15-16H2
• InChIKey: PWBJMYOTYUJLGD-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-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1569928
• LogD (pH = 7.4): 0.60810536
• Log P: 1.6339186
• 摩尔折射率: 103.7292 cm^3
• 极化性: 40.549973 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5