1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 378183
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)OC)O
• Canonical SMILES: COC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H29FN2O4/c1-26-16-6-10-22(11-7-16)14-20(25)8-3-9-23(19(20)24)13-15-12-17(27-2)4-5-18(15)21/h4-5,12,16,25H,3,6-11,13-14H2,1-2H3
• InChIKey: IFHWRURHBKWJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3111482
• LogD (pH = 7.4): -0.8293474
• Log P: 0.9828619
• 摩尔折射率: 100.9993 cm^3
• 极化性: 39.07838 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6