1-[(2-fluorophenyl)methyl]-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 557839
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O3/c1-32-22-7-4-5-19(15-22)16-27-11-13-28(14-12-27)25(31)21-9-10-24(30)29(18-21)17-20-6-2-3-8-23(20)26/h2-8,15,21H,9-14,16-18H2,1H3
• InChIKey: XAZWZIVHOJOTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-5-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2648867
• LogD (pH = 7.4): 2.326037
• Log P: 2.3887935
• 摩尔折射率: 121.412 cm^3
• 极化性: 46.682545 Å^3
• 极化表面积: 53.09 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: 3.33
• LOG S: -1.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5