2-(2,4-difluorophenoxy)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 523980
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)C(Oc2c(cc(cc2)F)F)C)CC1)O
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H23F2N3O3/c1-12(27-16-4-3-14(20)11-15(16)21)19(26)24-8-5-13(6-9-24)17(25)18-22-7-10-23(18)2/h3-4,7,10-13,17,25H,5-6,8-9H2,1-2H3
• InChIKey: CKOGTPORGTZFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: {1-[2-(2,4-difluorophenoxy)propanoyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3187069
• LogD (pH = 7.4): 1.6735682
• Log P: 1.6815977
• 摩尔折射率: 95.2268 cm^3
• 极化性: 36.30445 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: 0.78
• LOG S: -3.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5