5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 508680
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(c3ccc(cc3)F)CC2)C1)CCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C24H26FN3O2/c25-21-7-4-18(5-8-21)19-10-14-27(15-11-19)24(30)20-6-9-23(29)28(17-20)16-12-22-3-1-2-13-26-22/h1-5,7-8,10,13,20H,6,9,11-12,14-17H2
• InChIKey: WIWCMYMPLKKXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1919613
• LogD (pH = 7.4): 2.2353501
• Log P: 2.2359347
• 摩尔折射率: 113.788 cm^3
• 极化性: 43.410244 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5