1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 537197
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: c1(c(c(CN2CCC(Cn3cncc3)(CC2)O)ccc1F)F)OC
• Canonical SMILES: COc1c(F)ccc(c1F)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H21F2N3O2/c1-24-16-14(18)3-2-13(15(16)19)10-21-7-4-17(23,5-8-21)11-22-9-6-20-12-22/h2-3,6,9,12,23H,4-5,7-8,10-11H2,1H3
• InChIKey: MIWREICYTMWIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(2,4-difluoro-3-methoxybenzyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6460627
• LogD (pH = 7.4): 1.0009259
• Log P: 1.1911304
• 摩尔折射率: 87.0511 cm^3
• 极化性: 32.885098 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.27
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5