3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one

• ChemBase编号: 851797
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(C(=O)CCc2ccncc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCc1ccncc1
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)17-3-1-2-16(12-17)13-18-14-25(10-11-27-18)19(26)5-4-15-6-8-24-9-7-15/h1-3,6-9,12,18H,4-5,10-11,13-14H2
• InChIKey: LZZOULZDIVMZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• 别名: 4-[3-(4-pyridinyl)propanoyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0939837
• LogD (pH = 7.4): 3.2088084
• Log P: 3.2105494
• 摩尔折射率: 95.5113 cm^3
• 极化性: 35.965603 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5