4-(4-fluorophenyl)-1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-ol

• ChemBase编号: 840742
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-24-15-17-5-3-2-4-16(17)14-20(24)21(26)25-12-10-22(27,11-13-25)18-6-8-19(23)9-7-18/h2-9,20,27H,10-15H2,1H3
• InChIKey: IXXPFBFHKNXION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6338395
• LogD (pH = 7.4): 2.157175
• Log P: 2.3938835
• 摩尔折射率: 103.7987 cm^3
• 极化性: 39.87491 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2