5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 447407
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-17-5-4-16(12-21-17)19(25)22-9-6-15(7-10-22)18-20-8-11-23(18)13-14-2-1-3-14/h4-5,8,11-12,14-15H,1-3,6-7,9-10,13H2,(H,21,24)
• InChIKey: VNAKLEAXXSODDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 摩尔折射率: 96.2915 cm^3
• 极化性: 36.284447 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.587185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1350879
• LogD (pH = 7.4): 0.7846767
• Log P: 0.8154442

Provided by Chembridge

• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.1