1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 548879
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCCC1)F
• InChI: InChI=1S/C19H27FN2O3/c1-25-16-6-7-17(20)15(12-16)13-22-11-5-8-19(24,18(22)23)14-21-9-3-2-4-10-21/h6-7,12,24H,2-5,8-11,13-14H2,1H3
• InChIKey: FPXSPYWGYIZRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.447725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4789622
• LogD (pH = 7.4): -0.10389656
• Log P: 1.872042
• 摩尔折射率: 94.6658 cm^3
• 极化性: 36.521866 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4