5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 326345
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)COC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O3/c1-29-14-15-7-9-25(10-8-15)20(28)17-5-6-19(27)26(13-17)12-16-3-2-4-18(11-16)21(22,23)24/h2-4,11,15,17H,5-10,12-14H2,1H3
• InChIKey: RVFSVEQCDXYNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-[4-(methoxymethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1318047
• LogD (pH = 7.4): 2.1318054
• Log P: 2.1318054
• 摩尔折射率: 103.3369 cm^3
• 极化性: 38.867725 Å^3
• 极化表面积: 49.85 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: 1.76
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4