5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 686380
• 分子式: C25H25F3N2O2
• 平均质量: 442.4734096
• 单一同位素质量: 442.18681271
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(CC2)c2ccccc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C25H25F3N2O2/c26-25(27,28)22-8-4-5-18(15-22)16-30-17-21(9-10-23(30)31)24(32)29-13-11-20(12-14-29)19-6-2-1-3-7-19/h1-8,11,15,21H,9-10,12-14,16-17H2
• InChIKey: RHGGQVUONOOIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8702683
• LogD (pH = 7.4): 3.870269
• Log P: 3.870269
• 摩尔折射率: 117.525 cm^3
• 极化性: 43.78426 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4