3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 746981
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-7-8-17(19(25)22-14)20(26)24-10-3-6-16(13-24)18-21-9-11-23(18)12-15-4-2-5-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3,(H,22,25)
• InChIKey: NDXQRDLPMVIWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65897393
• LogD (pH = 7.4): 1.296659
• Log P: 1.3256136
• 摩尔折射率: 102.0317 cm^3
• 极化性: 38.122543 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4