3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 494380
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C1(=O)C(O)(CNCc2c(n[nH]c2)c2ccc(cc2)Cl)CCCN1C
• Canonical SMILES: CN1CCCC(C1=O)(O)CNCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-22-8-2-7-17(24,16(22)23)11-19-9-13-10-20-21-15(13)12-3-5-14(18)6-4-12/h3-6,10,19,24H,2,7-9,11H2,1H3,(H,20,21)
• InChIKey: LJTUDDSPQKPCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2798946
• LogD (pH = 7.4): 0.3556495
• Log P: 1.5949014
• 摩尔折射率: 93.8059 cm^3
• 极化性: 37.30359 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -2.56
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5