1-({1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 539292
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CCC(CN2C(=O)CCC2)CC1)(F)F
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C18H22F2N2O3/c19-18(20)24-15-4-3-14(10-16(15)25-18)11-21-8-5-13(6-9-21)12-22-7-1-2-17(22)23/h3-4,10,13H,1-2,5-9,11-12H2
• InChIKey: XWTRIPGNXBSUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3694497
• LogD (pH = 7.4): 2.1372573
• Log P: 2.8719246
• 摩尔折射率: 85.8731 cm^3
• 极化性: 33.837368 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4