3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 769687
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CCC1)CC)O
• Canonical SMILES: CCN1CCCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H32FN3O3/c1-3-23-9-5-10-24(13-12-23)16-21(27)8-4-11-25(20(21)26)15-17-14-18(28-2)6-7-19(17)22/h6-7,14,27H,3-5,8-13,15-16H2,1-2H3
• InChIKey: UALAXSKOGDHCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4481735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3651242
• LogD (pH = 7.4): -0.8765386
• Log P: 1.285563
• 摩尔折射率: 108.1879 cm^3
• 极化性: 41.72182 Å^3
• 极化表面积: 56.25 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: 1.76
• LOG S: -3.57
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6