4-(1H-imidazol-1-ylmethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 313437
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(N2CCC(CC2)(Cn2cncc2)O)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C15H21N5O2/c1-22-9-13-8-14(18-11-17-13)20-5-2-15(21,3-6-20)10-19-7-4-16-12-19/h4,7-8,11-12,21H,2-3,5-6,9-10H2,1H3
• InChIKey: WGJXMFIARNWKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6846782
• LogD (pH = 7.4): -0.2076983
• Log P: -0.1417593
• 摩尔折射率: 84.0637 cm^3
• 极化性: 31.346336 Å^3
• 极化表面积: 76.3 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: -0.83
• LOG S: -2.68
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5