3-(3-fluoro-4-phenylbenzoyl)-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 747484
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: N1(CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H29FN2O/c1-26-14-11-21(12-15-26)27-13-5-8-20(17-27)24(28)19-9-10-22(23(25)16-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,16,20-21H,5,8,11-15,17H2,1H3
• InChIKey: JOEBNFCEYXLABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1-methylpiperidin-4-yl)piperidine
• 别名: (2-fluoro-4-biphenylyl)(1'-methyl-1,4'-bipiperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 16.323484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24136665
• LogD (pH = 7.4): 2.21155
• Log P: 3.99016
• 摩尔折射率: 112.8368 cm^3
• 极化性: 44.7086 Å^3
• 极化表面积: 23.55 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: 4.47
• LOG S: -3.69
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4