1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 663072
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(c[nH]n1)CNCCN1CCC(CC1)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-3-4-16(11-15(14)2)19-17(13-21-22-19)12-20-7-10-23-8-5-18(24)6-9-23/h3-4,11,13,18,20,24H,5-10,12H2,1-2H3,(H,21,22)
• InChIKey: BBXGIWFYASIZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• 别名: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.426109
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6596396
• LogD (pH = 7.4): 0.346089
• Log P: 2.2324011
• 摩尔折射率: 99.5834 cm^3
• 极化性: 39.323242 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -1.93
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 6