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

• ChemBase编号: 428448
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C25H30FN3O3/c1-18-5-2-3-8-23(18)32-21-9-12-28(13-10-21)24(30)16-22-25(31)27-11-14-29(22)17-19-6-4-7-20(26)15-19/h2-8,15,21-22H,9-14,16-17H2,1H3,(H,27,31)
• InChIKey: RKTLWFWAJSSQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0074437
• LogD (pH = 7.4): 2.50161
• Log P: 2.5135307
• 摩尔折射率: 120.8219 cm^3
• 极化性: 46.612213 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: 3.54
• LOG S: -4.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6