3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 574733
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22F2N2O3/c22-17-6-5-15(11-18(17)23)24-16-2-1-9-25(12-16)21(26)8-4-14-3-7-19-20(10-14)28-13-27-19/h3,5-7,10-11,16,24H,1-2,4,8-9,12-13H2
• InChIKey: YQIZMNNRDQJPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-(3,4-difluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.332114
• LogD (pH = 7.4): 3.3445127
• Log P: 3.3446732
• 摩尔折射率: 101.2759 cm^3
• 极化性: 38.13367 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5