6-ethyl-4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-2H-chromen-2-one

• ChemBase编号: 738009
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c3c(oc(=O)c2)ccc(c3)CC)CC1)O
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(CC1)C(c1nccn1C)O)cc(=O)o2
• InChI: InChI=1S/C22H27N3O3/c1-3-15-4-5-19-18(12-15)17(13-20(26)28-19)14-25-9-6-16(7-10-25)21(27)22-23-8-11-24(22)2/h4-5,8,11-13,16,21,27H,3,6-7,9-10,14H2,1-2H3
• InChIKey: CQEGFZKNONUHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)chromen-2-one
• 别名: 6-ethyl-4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08194931
• LogD (pH = 7.4): 1.8799531
• Log P: 2.362182
• 摩尔折射率: 109.053 cm^3
• 极化性: 41.77616 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.25
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5