1-(pyrrolidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethan-1-one

• ChemBase编号: 546644
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(C1CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)16-12-22(9-10-25-16)11-14-3-5-15(6-4-14)26-13-17(24)23-7-1-2-8-23/h3-6,16H,1-2,7-13H2
• InChIKey: WYGJGHCVSXSUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethanone
• 别名: 4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6701825
• LogD (pH = 7.4): 2.0691023
• Log P: 2.0775244
• 摩尔折射率: 90.4999 cm^3
• 极化性: 34.376675 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6