5-(4-cyclohexylpiperazine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one

• ChemBase编号: 367165
• 分子式: C24H34FN3O2
• 平均质量: 415.5440632
• 单一同位素质量: 415.26350556
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C2CCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H34FN3O2/c25-21-6-4-5-19(17-21)11-12-28-18-20(9-10-23(28)29)24(30)27-15-13-26(14-16-27)22-7-2-1-3-8-22/h4-6,17,20,22H,1-3,7-16,18H2
• InChIKey: RXRPZAYGQKIVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• 别名: 5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-[2-(3-fluorophenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32827765
• LogD (pH = 7.4): 2.1013002
• Log P: 2.9099233
• 摩尔折射率: 116.1054 cm^3
• 极化性: 44.89243 Å^3
• 极化表面积: 43.86 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: 4.13
• LOG S: -2.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5