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

• ChemBase编号: 819206
• 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)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H29FN2O4/c1-27-17-3-4-18(21)16(11-17)12-23-8-2-7-20(26,19(23)25)14-22-9-5-15(13-24)6-10-22/h3-4,11,15,24,26H,2,5-10,12-14H2,1H3
• InChIKey: UAWLJSNTQVKGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4444895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.464024
• LogD (pH = 7.4): -0.9403325
• Log P: 0.8003361
• 摩尔折射率: 101.0661 cm^3
• 极化性: 39.00838 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6