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

• ChemBase编号: 388182
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O/c1-29(20-24-17-27-28-26(24)23-8-4-3-5-9-23)18-22-7-6-15-30(19-22)16-14-21-10-12-25(31-2)13-11-21/h3-5,8-13,17,22H,6-7,14-16,18-20H2,1-2H3,(H,27,28)
• InChIKey: OWJHANGNMOJGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96432465
• LogD (pH = 7.4): 1.687177
• Log P: 4.6363287
• 摩尔折射率: 129.0534 cm^3
• 极化性: 50.9445 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.89
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8