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

• ChemBase编号: 820161
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-12-8-14(22-26-12)9-21-11-18(25)6-3-7-23(17(18)24)10-13-4-2-5-15(19)16(13)20/h2,4-5,8,21,25H,3,6-7,9-11H2,1H3
• InChIKey: MDAAFMVONPDKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28573555
• LogD (pH = 7.4): 1.1348747
• Log P: 1.3090527
• 摩尔折射率: 91.6644 cm^3
• 极化性: 34.49684 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.47
• LOG S: -3.52
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6