1-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 345675
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(Cc3ncccc3C)CC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-3-7-22-19(16)15-24-10-12-25(13-11-24)20(27)17-5-2-6-18(14-17)26-9-8-23-21(26)28/h2-7,14H,8-13,15H2,1H3,(H,23,28)
• InChIKey: FHVWLEKTSNELBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5811135
• LogD (pH = 7.4): 1.0302277
• Log P: 1.0404338
• 摩尔折射率: 107.5379 cm^3
• 极化性: 40.75434 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: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.32
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4