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

• ChemBase编号: 846112
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(c(n(c1)CCN1C(CO)CCCC1)CCn1nccc1)c1ccccc1
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c28-17-20-9-4-5-12-25(20)15-16-26-18-23-22(19-7-2-1-3-8-19)21(26)10-14-27-13-6-11-24-27/h1-3,6-8,11,13,18,20,28H,4-5,9-10,12,14-17H2
• InChIKey: MMXYOCGFLWMDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}ethyl)piperidin-2-yl]methanol
• 别名: [1-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-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): -1.1074307
• LogD (pH = 7.4): 0.7326402
• Log P: 2.4824972
• 摩尔折射率: 123.0562 cm^3
• 极化性: 44.106186 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.89
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8