1-(2-methyl-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 793194
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2C(CCc3ncccc3)CCCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c1-17-8-9-18(16-21(17)27-15-13-25-23(27)29)22(28)26-14-5-3-7-20(26)11-10-19-6-2-4-12-24-19/h2,4,6,8-9,12,16,20H,3,5,7,10-11,13-15H2,1H3,(H,25,29)
• InChIKey: VXFXZGKKNIJNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5817719
• LogD (pH = 7.4): 2.6284895
• Log P: 2.6291213
• 摩尔折射率: 112.7544 cm^3
• 极化性: 42.907635 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5