1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 826428
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCOCCC1)F
• InChI: InChI=1S/C19H27FN2O4/c1-25-16-4-5-17(20)15(12-16)13-22-8-2-6-19(24,18(22)23)14-21-7-3-10-26-11-9-21/h4-5,12,24H,2-3,6-11,13-14H2,1H3
• InChIKey: KGXISCKAKFOBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1226885
• LogD (pH = 7.4): -0.40209615
• Log P: 0.86313504
• 摩尔折射率: 96.4637 cm^3
• 极化性: 37.246605 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5