{3-[(3-chlorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 428884
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c(N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cnc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1cnc2c(n1)cccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O/c22-17-6-3-5-16(11-17)12-21(15-26)9-4-10-25(14-21)20-13-23-18-7-1-2-8-19(18)24-20/h1-3,5-8,11,13,26H,4,9-10,12,14-15H2
• InChIKey: LHJITPUELWRARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-quinoxalin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.495685
• LogD (pH = 7.4): 4.496555
• Log P: 4.496566
• 摩尔折射率: 104.4797 cm^3
• 极化性: 41.35622 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.67
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4