3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 399279
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C24H27F2N3O3/c25-18-4-1-3-17(13-18)16-29-12-9-27-24(31)22(29)15-23(30)28-10-7-20(8-11-28)32-21-6-2-5-19(26)14-21/h1-6,13-14,20,22H,7-12,15-16H2,(H,27,31)
• InChIKey: QFHKAFCOVHOPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-[4-(3-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.384852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6367241
• LogD (pH = 7.4): 2.1308901
• Log P: 2.1428113
• 摩尔折射率: 115.9971 cm^3
• 极化性: 44.5578 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.33
• LOG S: -3.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6