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

• ChemBase编号: 373135
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(OCCO4)cc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O3/c24-21(23-10-1-2-11-23)8-6-17-4-3-9-22(15-17)16-18-5-7-19-20(14-18)26-13-12-25-19/h5,7,14,17H,1-4,6,8-13,15-16H2
• InChIKey: UWBJHCVOYKCKJN-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5326949
• LogD (pH = 7.4): 1.2324033
• Log P: 2.2582166
• 摩尔折射率: 102.1957 cm^3
• 极化性: 39.84921 Å^3
• 极化表面积: 42.01 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: 2.34
• LOG S: -2.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5