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

• ChemBase编号: 785398
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)[nH]nc1CNCC1(C(=O)N(Cc2cc(ccc2)C)CCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H23N5O3/c1-12-4-2-5-13(8-12)10-22-7-3-6-17(25,15(22)23)11-18-9-14-19-16(24)21-20-14/h2,4-5,8,18,25H,3,6-7,9-11H2,1H3,(H2,19,20,21,24)
• InChIKey: IHNCMSNPKSNJFW-UHFFFAOYSA-N

名称和登记号

名称

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

• 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
• Acid pKa: 8.450885
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0681492
• LogD (pH = 7.4): 0.14845932
• Log P: 0.13807565
• 摩尔折射率: 92.1972 cm^3
• 极化性: 35.516335 Å^3

Provided by Chembridge

• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4
• Log P: -0.55
• LOG S: -2.56