3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 575120
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C20H27FN2O4/c21-17-4-2-16(3-5-17)14-23-9-1-6-19(25,18(23)24)15-22-10-7-20(8-11-22)26-12-13-27-20/h2-5,25H,1,6-15H2
• InChIKey: XFSHSCHGTNXYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.405941
• LogD (pH = 7.4): 0.13672446
• Log P: 1.8431374
• 摩尔折射率: 97.9584 cm^3
• 极化性: 38.379227 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.68
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4