{4-[(3-fluorophenyl)methyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 384683
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2ccccc2nc1C)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O/c1-17-22(26-21-8-3-2-7-20(21)25-17)15-27-11-9-23(16-28,10-12-27)14-18-5-4-6-19(24)13-18/h2-8,13,28H,9-12,14-16H2,1H3
• InChIKey: CPZGFRZZSNJGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(3-fluorobenzyl)-1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0468541
• LogD (pH = 7.4): 2.7793324
• Log P: 3.331053
• 摩尔折射率: 107.9152 cm^3
• 极化性: 43.141636 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.92
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5