4-{1-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 545900
• 分子式: C18H23ClF2N2O2
• 平均质量: 372.8372264
• 单一同位素质量: 372.14161211
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C18H23ClF2N2O2/c1-12(22-6-8-25-9-7-22)13-2-4-23(5-3-13)18(24)14-10-16(20)17(21)11-15(14)19/h10-13H,2-9H2,1H3
• InChIKey: WELIXNNBOXZQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(2-chloro-4,5-difluorobenzoyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2536408
• LogD (pH = 7.4): 2.0270505
• Log P: 2.8461683
• 摩尔折射率: 93.9298 cm^3
• 极化性: 35.519123 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3