2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 569368
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(=O)c(co2)OC)CC1)CC1CCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-19-14-26-17(11-18(19)24)13-22-8-5-16(6-9-22)20-21-7-10-23(20)12-15-3-2-4-15/h7,10-11,14-16H,2-6,8-9,12-13H2,1H3
• InChIKey: NJRGVBOGJABQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-5-methoxy-4H-pyran-4-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.46
• 极化表面积: 60.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.02213707
• LogD (pH = 7.4): 1.8000495
• Log P: 2.0442107
• 摩尔折射率: 102.3751 cm^3
• 极化性: 38.61122 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6