dimethyl[2-(2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 477747
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1([nH]ncc1)C1CN(Cc2c(OCCN(C)C)cccc2)CCC1
• Canonical SMILES: CN(CCOc1ccccc1CN1CCCC(C1)c1ccn[nH]1)C
• InChI: InChI=1S/C19H28N4O/c1-22(2)12-13-24-19-8-4-3-6-17(19)15-23-11-5-7-16(14-23)18-9-10-20-21-18/h3-4,6,8-10,16H,5,7,11-15H2,1-2H3,(H,20,21)
• InChIKey: PQGXHHOCZIAURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• Acid pKa: 14.365501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.874447
• LogD (pH = 7.4): -0.4913023
• Log P: 2.2345932
• 摩尔折射率: 99.4117 cm^3
• 极化性: 38.073586 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.4
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7