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

• ChemBase编号: 712394
• 分子式: C16H19F2N5O3
• 平均质量: 367.3505664
• 单一同位素质量: 367.14559593
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c(=O)[nH]1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N5O3/c17-11-3-2-10(6-12(11)18)8-23-5-1-4-16(26,14(23)24)9-19-7-13-20-15(25)22-21-13/h2-3,6,19,26H,1,4-5,7-9H2,(H2,20,21,22,25)
• InChIKey: DQJIKJIKKQPUBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450885
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2961667
• LogD (pH = 7.4): -0.07955819
• Log P: -0.089941874
• 摩尔折射率: 87.5888 cm^3
• 极化性: 33.285423 Å^3
• 极化表面积: 106.06 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: 4
• Log P: -0.99
• LOG S: -2.34
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 6