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

• ChemBase编号: 777605
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1nnc([nH]1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nnc([nH]1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O2/c1-11-21-15(23-22-11)8-20-10-17(26)5-2-6-24(16(17)25)9-12-3-4-13(18)14(19)7-12/h3-4,7,20,26H,2,5-6,8-10H2,1H3,(H,21,22,23)
• InChIKey: ZZFAXRBQDQVNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.34583
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5395093
• LogD (pH = 7.4): -0.3275047
• Log P: -0.21921636
• 摩尔折射率: 92.5336 cm^3
• 极化性: 34.454414 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6