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

• ChemBase编号: 716217
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O3/c1-13-4-2-5-14(10-13)11-23-9-3-7-18(26,16(23)24)12-19-8-6-15-20-17(25)22-21-15/h2,4-5,10,19,26H,3,6-9,11-12H2,1H3,(H2,20,21,22,25)
• InChIKey: IDXPNUAZJRKLEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8188
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1689544
• LogD (pH = 7.4): -0.49424458
• Log P: -0.08366938
• 摩尔折射率: 96.8966 cm^3
• 极化性: 37.35039 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.72
• LOG S: -2.52
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7