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

• ChemBase编号: 537525
• 分子式: C22H33FN2O3
• 平均质量: 392.5074232
• 单一同位素质量: 392.24752115
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)C(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)C(C)C)F
• InChI: InChI=1S/C22H33FN2O3/c1-16(2)17-7-11-24(12-8-17)15-22(27)9-4-10-25(21(22)26)14-18-13-19(28-3)5-6-20(18)23/h5-6,13,16-17,27H,4,7-12,14-15H2,1-3H3
• InChIKey: YXOUGCOZFSELDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4527025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51926905
• LogD (pH = 7.4): 0.6795853
• Log P: 2.8906488
• 摩尔折射率: 108.364 cm^3
• 极化性: 42.029373 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6