(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 685894
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(ccn1)CCOC)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H26N4O2/c1-24-13-12-22-11-8-20-17(22)14-21-9-5-15(6-10-21)18(23)16-4-2-3-7-19-16/h2-4,7-8,11,15,18,23H,5-6,9-10,12-14H2,1H3
• InChIKey: QBJMWELDHGNMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: (1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6792605
• LogD (pH = 7.4): 0.5171771
• Log P: 0.6249288
• 摩尔折射率: 93.0438 cm^3
• 极化性: 36.276405 Å^3
• 极化表面积: 63.41 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: 0.13
• LOG S: 0.48
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7