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

• ChemBase编号: 615342
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2O4/c21-17-5-2-1-4-16(17)14-23-9-3-6-19(25,18(23)24)15-22-10-7-20(8-11-22)26-12-13-27-20/h1-2,4-5,25H,3,6-15H2
• InChIKey: PQHZLUUJXLKYCM-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-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3832213
• LogD (pH = 7.4): 0.18491825
• Log P: 1.8431374
• 摩尔折射率: 97.9584 cm^3
• 极化性: 38.37908 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: -2.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4