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

• ChemBase编号: 828082
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3n(ccn3)C)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-6-15(12-17(14)25-11-8-22-20(25)27)19(26)24-9-3-4-16(13-24)18-21-7-10-23(18)2/h5-7,10,12,16H,3-4,8-9,11,13H2,1-2H3,(H,22,27)
• InChIKey: MIZKJIUPEXNTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)-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): 0.57654005
• LogD (pH = 7.4): 1.2281376
• Log P: 1.2589221
• 摩尔折射率: 103.4887 cm^3
• 极化性: 38.716805 Å^3
• 极化表面积: 70.47 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: -0.54
• LOG S: -2.73
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3