1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 819623
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c21-20(22,23)17-6-2-1-5-16(17)19(27)25-9-3-4-15(14-25)7-8-18(26)24-10-12-28-13-11-24/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: VITLBDLBSVRETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 4-(3-{1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3552299
• LogD (pH = 7.4): 2.3552303
• Log P: 2.3552303
• 摩尔折射率: 99.0746 cm^3
• 极化性: 36.85104 Å^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.15