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

• ChemBase编号: 850986
• 分子式: C26H34N4
• 平均质量: 402.57496
• 单一同位素质量: 402.27834711
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4/c1-21-9-6-7-11-23(21)14-16-30-15-8-10-22(19-30)18-29(2)20-25-17-27-28-26(25)24-12-4-3-5-13-24/h3-7,9,11-13,17,22H,8,10,14-16,18-20H2,1-2H3,(H,27,28)
• InChIKey: VYCADAVNZVLTHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39605284
• LogD (pH = 7.4): 2.179278
• Log P: 5.3074217
• 摩尔折射率: 127.6314 cm^3
• 极化性: 50.241367 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8