1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 619062
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1onc(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1onc(c1)C
• InChI: InChI=1S/C19H23F2N3O3/c1-13-8-15(27-22-13)11-23(2)12-19(26)6-3-7-24(18(19)25)10-14-4-5-16(20)17(21)9-14/h4-5,8-9,26H,3,6-7,10-12H2,1-2H3
• InChIKey: KGFDNZAECMTSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80247295
• LogD (pH = 7.4): 0.92537874
• Log P: 1.4624388
• 摩尔折射率: 96.8006 cm^3
• 极化性: 36.31718 Å^3
• 极化表面积: 69.81 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: 2.0
• LOG S: -2.91
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6