(1-methyl-1H-imidazol-2-yl)(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 817005
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(oc2)C(C)C)CC1)O
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)17-19-14(11-23-17)10-21-7-4-13(5-8-21)15(22)16-18-6-9-20(16)3/h6,9,11-13,15,22H,4-5,7-8,10H2,1-3H3
• InChIKey: MEPBCIRTVSIXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43273532
• LogD (pH = 7.4): 1.083231
• Log P: 1.1980549
• 摩尔折射率: 88.5087 cm^3
• 极化性: 34.23583 Å^3
• 极化表面积: 67.32 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: 0.36
• LOG S: -0.82
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5