1-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 507981
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: C(c1cc(C(=O)C2CN(C3CCN(CC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c1-23-10-7-17(8-11-23)24-9-3-5-15(13-24)18(25)14-4-2-6-16(12-14)19(20,21)22/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3
• InChIKey: WATFVIOMNZUQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: (1'-methyl-1,4'-bipiperidin-3-yl)[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.359764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.189883
• LogD (pH = 7.4): 1.2337006
• Log P: 3.0780811
• 摩尔折射率: 93.4579 cm^3
• 极化性: 35.05262 Å^3
• 极化表面积: 23.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.81
• 极化表面积: 23.55 Å^2