{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-3-yl]methyl})amine

• ChemBase编号: 449504
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(c[nH]n1)CNCC1CN(CCC1)CCOC)c1cc(c(cc1)C)C
• Canonical SMILES: COCCN1CCCC(C1)CNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N4O/c1-16-6-7-19(11-17(16)2)21-20(14-23-24-21)13-22-12-18-5-4-8-25(15-18)9-10-26-3/h6-7,11,14,18,22H,4-5,8-10,12-13,15H2,1-3H3,(H,23,24)
• InChIKey: FRCPSSNJVNMOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-3-yl]methyl})amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.510481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1006773
• LogD (pH = 7.4): 0.3240171
• Log P: 3.3776853
• 摩尔折射率: 109.0538 cm^3
• 极化性: 43.091087 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.4
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 7