methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 865593
• 分子式: C27H36N4
• 平均质量: 416.60154
• 单一同位素质量: 416.29399717
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C27H36N4/c1-22-10-7-8-12-24(22)15-17-31-16-9-11-23(19-31)18-29(2)20-26-21-30(3)28-27(26)25-13-5-4-6-14-25/h4-8,10,12-14,21,23H,9,11,15-20H2,1-3H3
• InChIKey: LKMMZWUUJAUBMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2618568
• LogD (pH = 7.4): 2.3157732
• Log P: 5.4310975
• 摩尔折射率: 142.8474 cm^3
• 极化性: 52.003193 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8