5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 396516
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)C1)CCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C24H28FN3O3/c25-19-4-3-6-22(16-19)31-21-10-14-27(15-11-21)24(30)18-7-8-23(29)28(17-18)13-9-20-5-1-2-12-26-20/h1-6,12,16,18,21H,7-11,13-15,17H2
• InChIKey: RWKRBRQZSCBNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6839219
• LogD (pH = 7.4): 1.7273109
• Log P: 1.7278954
• 摩尔折射率: 114.2906 cm^3
• 极化性: 44.28082 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6