1-(4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 601577
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c1-14(27)25-11-8-16(9-12-25)20(29)26-10-2-3-17(13-26)19(28)15-4-6-18(7-5-15)21(22,23)24/h4-7,16-17H,2-3,8-13H2,1H3
• InChIKey: RQTWFCHQTRYNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: {1-[(1-acetyl-4-piperidinyl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9916888
• LogD (pH = 7.4): 1.9916896
• Log P: 1.9916896
• 摩尔折射率: 102.2755 cm^3
• 极化性: 38.248684 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3