{3-[(2-fluorophenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 315002
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: n1c2c(ccc1CN1CC(Cc3c(F)cccc3)(CO)CCC1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O/c24-21-8-3-1-7-19(21)14-23(17-27)12-5-13-26(16-23)15-20-11-10-18-6-2-4-9-22(18)25-20/h1-4,6-11,27H,5,12-17H2
• InChIKey: PITCZTJEGNGQAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1193118
• LogD (pH = 7.4): 3.7869022
• Log P: 4.1874123
• 摩尔折射率: 105.6986 cm^3
• 极化性: 42.283356 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: 3.67
• LOG S: -3.49
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5