4-[(4-ethoxyphenyl)methyl]-3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 502165
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O3/c1-2-33-23-9-3-19(4-10-23)18-30-16-13-28-26(32)24(30)17-25(31)29-14-11-21(12-15-29)20-5-7-22(27)8-6-20/h3-11,24H,2,12-18H2,1H3,(H,28,32)
• InChIKey: QEMRQVIEICEWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.859041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9190083
• LogD (pH = 7.4): 2.6799958
• Log P: 2.7072854
• 摩尔折射率: 126.4899 cm^3
• 极化性: 48.35074 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5