(1-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase编号: 748950
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCN1C(CO)CCCC1)c1ccccc1
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1nccn1CC)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-2-25-13-11-23-22(25)21-20(18-8-4-3-5-9-18)24-17-27(21)15-14-26-12-7-6-10-19(26)16-28/h3-5,8-9,11,13,17,19,28H,2,6-7,10,12,14-16H2,1H3
• InChIKey: CZLFKBFQLWMPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{2-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-2-yl)methanol
• 别名: {1-[2-(1-ethyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.112633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78724337
• LogD (pH = 7.4): 1.0010723
• Log P: 2.7569885
• 摩尔折射率: 122.3765 cm^3
• 极化性: 44.885567 Å^3
• 极化表面积: 59.11 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: 2.83
• LOG S: -3.37
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7