[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 579260
• 分子式: C26H34N4
• 平均质量: 402.57496
• 单一同位素质量: 402.27834711
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cn(nc1c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N4/c1-28-16-13-23(14-17-28)19-30(18-15-22-9-5-3-6-10-22)21-25-20-29(2)27-26(25)24-11-7-4-8-12-24/h3-12,20,23H,13-19,21H2,1-2H3
• InChIKey: MFNWZIBVYYOMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(1-methyl-3-phenylpyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylethanamine

理论计算性质

Provided by Chembridge

• Log P: 4.66
• LOG S: -3.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 137.905 cm^3
• 极化性: 50.23792 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8927368
• LogD (pH = 7.4): 0.27485943
• Log P: 4.8761196