1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 668114
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cn2c(=O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cn1ccccc1=O
• InChI: InChI=1S/C20H26N4O2/c25-18-8-1-2-10-23(18)15-19(26)22-11-4-7-17(14-22)20-21-9-12-24(20)13-16-5-3-6-16/h1-2,8-10,12,16-17H,3-7,11,13-15H2
• InChIKey: GFLBEZQTKZPMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.288258
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5713179
• LogD (pH = 7.4): 1.2091736
• Log P: 1.2379571
• 摩尔折射率: 101.1196 cm^3
• 极化性: 38.122543 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5