5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 455303
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)C1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C24H28FN3O2/c25-21-7-4-18(5-8-21)15-19-10-13-27(14-11-19)24(30)20-6-9-23(29)28(16-20)17-22-3-1-2-12-26-22/h1-5,7-8,12,19-20H,6,9-11,13-17H2
• InChIKey: NCUPRCNLQYGVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5367424
• LogD (pH = 7.4): 2.5542018
• Log P: 2.5544293
• 摩尔折射率: 112.9936 cm^3
• 极化性: 43.506485 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: 2.36
• LOG S: -3.7
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5