1-(4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 524740
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCN(c4ncccc4C)CC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C21H25N5O2/c1-16-3-2-8-22-20(16)25-13-11-24(12-14-25)19(27)15-17-4-6-18(7-5-17)26-10-9-23-21(26)28/h2-8H,9-15H2,1H3,(H,23,28)
• InChIKey: YXVMXVRNZOIXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54108125
• LogD (pH = 7.4): 1.5851641
• Log P: 1.7002319
• 摩尔折射率: 108.3109 cm^3
• 极化性: 40.588413 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.35
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4