[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 561756
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)25-20-13-17(6-7-18(20)24-14)22(28)26-11-8-16(9-12-26)21(27)19-5-3-4-10-23-19/h3-7,10,13,16,21,27H,8-9,11-12H2,1-2H3
• InChIKey: RZHPWZJUJUNZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3892604
• LogD (pH = 7.4): 1.4380386
• Log P: 1.4387003
• 摩尔折射率: 105.7263 cm^3
• 极化性: 42.04772 Å^3

Provided by Chembridge

• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.07