4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 627082
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H23N5O2/c23-16(14-10-19-17(24)20-14)21-7-4-13(5-8-21)15-18-6-9-22(15)11-12-2-1-3-12/h6,9-10,12-13H,1-5,7-8,11H2,(H2,19,20,24)
• InChIKey: FUOIUTWGPBGGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.124131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05716843
• LogD (pH = 7.4): 0.585246
• Log P: 0.62327975
• 摩尔折射率: 89.8969 cm^3
• 极化性: 34.006382 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4