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

• ChemBase编号: 732189
• 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(c3c(OCC)cccc3)CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C25H30FN3O3/c1-2-32-23-9-4-3-8-22(23)27-12-14-28(15-13-27)25(31)20-10-11-24(30)29(18-20)17-19-6-5-7-21(26)16-19/h3-9,16,20H,2,10-15,17-18H2,1H3
• InChIKey: MZTAEXJUDRLVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9120286
• LogD (pH = 7.4): 2.9122458
• Log P: 2.9122484
• 摩尔折射率: 122.0465 cm^3
• 极化性: 46.30771 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4