1-{2-methyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 745152
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-16(13-19(15)25-12-10-23-21(25)27)20(26)24-11-3-2-6-18(24)17-5-4-9-22-14-17/h4-5,7-9,13-14,18H,2-3,6,10-12H2,1H3,(H,23,27)
• InChIKey: AFJJXHPIPXJUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[2-(3-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): 1.9533886
• LogD (pH = 7.4): 2.0210226
• Log P: 2.0219755
• 摩尔折射率: 103.8222 cm^3
• 极化性: 39.22458 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: 0.35
• LOG S: -2.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3