{3-[(4-fluorophenyl)methyl]-1-(isoquinoline-1-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 426498
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: C(=O)(N1CC(Cc2ccc(F)cc2)(CO)CCC1)c1c2c(ccn1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1nccc2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O2/c24-19-8-6-17(7-9-19)14-23(16-27)11-3-13-26(15-23)22(28)21-20-5-2-1-4-18(20)10-12-25-21/h1-2,4-10,12,27H,3,11,13-16H2
• InChIKey: UPRHKHOZTZUBSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4624975
• LogD (pH = 7.4): 3.4625356
• Log P: 3.462536
• 摩尔折射率: 106.5499 cm^3
• 极化性: 41.8015 Å^3
• 极化表面积: 53.43 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: 2.48
• LOG S: -4.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4