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

• ChemBase编号: 778911
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: C(c1ccc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)18-4-1-17(2-5-18)15-24-9-7-16(8-10-24)3-6-19(26)25-11-13-27-14-12-25/h1-2,4-5,16H,3,6-15H2
• InChIKey: NAMBXFXNSXRVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3118823
• LogD (pH = 7.4): 1.2496653
• Log P: 2.920681
• 摩尔折射率: 98.8225 cm^3
• 极化性: 37.266773 Å^3
• 极化表面积: 32.78 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: 3.06
• LOG S: -2.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5