1-{2-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 318465
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CC2)c2ccncc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-15-2-3-18(14-19(15)25-13-10-23-21(25)27)20(26)24-11-6-17(7-12-24)16-4-8-22-9-5-16/h2-5,8-9,14,17H,6-7,10-13H2,1H3,(H,23,27)
• InChIKey: FGFNAIXJDXAOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(4-pyridinyl)-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): 1.5434169
• LogD (pH = 7.4): 1.6568425
• Log P: 1.6585585
• 摩尔折射率: 104.183 cm^3
• 极化性: 39.226543 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3