{3-[(3-chlorophenyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 771469
• 分子式: C23H24ClFN2O
• 平均质量: 398.9008632
• 单一同位素质量: 398.1561193
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)ccc(c2)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClFN2O/c24-19-4-1-3-17(11-19)13-23(16-28)9-2-10-27(15-23)14-21-7-5-18-12-20(25)6-8-22(18)26-21/h1,3-8,11-12,28H,2,9-10,13-16H2
• InChIKey: JJNLXONZPYBNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(6-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4375784
• LogD (pH = 7.4): 4.18462
• Log P: 4.791457
• 摩尔折射率: 110.5034 cm^3
• 极化性: 44.116684 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.67
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5