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

• ChemBase编号: 414757
• 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)(CN1CC(N(CC1)C)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCN(C(C1)(C)C)C)F
• InChI: InChI=1S/C21H32FN3O3/c1-20(2)14-24(11-10-23(20)3)15-21(27)8-5-9-25(19(21)26)13-16-12-17(28-4)6-7-18(16)22/h6-7,12,27H,5,8-11,13-15H2,1-4H3
• InChIKey: OCLVXNGRZNJCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.443722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.682037
• LogD (pH = 7.4): -0.13128626
• Log P: 1.565947
• 摩尔折射率: 107.6309 cm^3
• 极化性: 41.72182 Å^3
• 极化表面积: 56.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.32
• 极化表面积: 56.25 Å^2