(3R,4R)-4-(2-methoxyethyl)-1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 703026
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: c1(n(ccn1)COC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1nccn1COC
• InChI: InChI=1S/C15H27N3O3/c1-13-10-17(7-4-15(13,19)5-9-20-2)11-14-16-6-8-18(14)12-21-3/h6,8,13,19H,4-5,7,9-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: ZPGCZIFLWSVQIF-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-1-{[1-(methoxymethyl)imidazol-2-yl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6251785
• LogD (pH = 7.4): -0.27645627
• Log P: -0.10972339
• 摩尔折射率: 81.5714 cm^3
• 极化性: 32.052044 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.17
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7