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

• ChemBase编号: 566482
• 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(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O/c1-29(20-24-18-27-28-26(24)23-6-4-3-5-7-23)19-22-13-16-30(17-14-22)15-12-21-8-10-25(31-2)11-9-21/h3-11,18,22H,12-17,19-20H2,1-2H3,(H,27,28)
• InChIKey: RQVSSKFWSZDDBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9560287
• LogD (pH = 7.4): 0.7761898
• Log P: 4.5947723
• 摩尔折射率: 129.1522 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: -3.58
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8