1-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 816410
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2c(=O)cccc2C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-7-21(28)26(17)14-10-20(27)24-12-8-19(9-13-24)22-23-11-15-25(22)16-18-5-3-6-18/h2,4,7,11,15,18-19H,3,5-6,8-10,12-14,16H2,1H3
• InChIKey: BIGQVZCDPLTUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84078294
• LogD (pH = 7.4): 1.4906176
• Log P: 1.5211351
• 摩尔折射率: 111.7921 cm^3
• 极化性: 41.801064 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6