{4-[(3-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 411985
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: c1(c2ncccc2ccc1)CN1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1nccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O/c24-21-8-1-4-18(14-21)15-23(17-27)9-12-26(13-10-23)16-20-6-2-5-19-7-3-11-25-22(19)20/h1-8,11,14,27H,9-10,12-13,15-17H2
• InChIKey: DMFFHDHYNNKPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(8-quinolinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6805415
• LogD (pH = 7.4): 2.1982553
• Log P: 3.950033
• 摩尔折射率: 106.3748 cm^3
• 极化性: 42.28192 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: -3.9
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5