2-[4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 669690
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(ccn1)CC1CCN(CC1)CCO)c1cnc(N(C)C)cc1
• Canonical SMILES: OCCN1CCC(CC1)Cn1ccnc1c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)17-4-3-16(13-20-17)18-19-7-10-23(18)14-15-5-8-22(9-6-15)11-12-24/h3-4,7,10,13,15,24H,5-6,8-9,11-12,14H2,1-2H3
• InChIKey: OMEMCEHMUOKJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({2-[6-(dimethylamino)pyridin-3-yl]imidazol-1-yl}methyl)piperidin-1-yl]ethanol
• 别名: 2-[4-({2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.533559
• LogD (pH = 7.4): -0.37804565
• Log P: 1.385356
• 摩尔折射率: 108.1577 cm^3
• 极化性: 37.40073 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.32
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6