[4-({1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 788895
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(N2CC(Cc3ccc(cc3)CO)CC2)CC1)c1nccnc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C22H28N4O2/c27-16-18-3-1-17(2-4-18)13-19-5-10-26(15-19)20-6-11-25(12-7-20)22(28)21-14-23-8-9-24-21/h1-4,8-9,14,19-20,27H,5-7,10-13,15-16H2
• InChIKey: ZKPLPQUXSOKYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6107335
• LogD (pH = 7.4): -1.564131
• Log P: 0.830343
• 摩尔折射率: 109.2196 cm^3
• 极化性: 41.833385 Å^3
• 极化表面积: 69.56 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: 0.75
• LOG S: -2.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5