4-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 359424
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CN(CC1)Cc1ncc(cc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O2/c1-3-15-7-8-16(20-12-15)13-21-9-10-22(19(23)14-21)17-5-4-6-18(11-17)24-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: ZCCNXTHAGGDFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(5-ethyl-2-pyridinyl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.073655
• LogD (pH = 7.4): 2.1820138
• Log P: 2.183587
• 摩尔折射率: 93.5358 cm^3
• 极化性: 36.34545 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5