1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 611985
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1Cc2c(CC1)cccc2)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25FN2O2/c23-20-8-6-17(7-9-20)14-25-12-3-11-22(27,21(25)26)16-24-13-10-18-4-1-2-5-19(18)15-24/h1-2,4-9,27H,3,10-16H2
• InChIKey: NNIZZFZOVHEFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16115397
• LogD (pH = 7.4): 1.5040386
• Log P: 2.9437087
• 摩尔折射率: 103.9828 cm^3
• 极化性: 39.802155 Å^3
• 极化表面积: 43.78 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: 3.54
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4