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

• ChemBase编号: 667167
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(nccc1)c1cc(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H34N4O/c1-28(19-23-6-3-8-25(18-23)30-16-5-14-27-30)20-24-7-4-15-29(21-24)17-13-22-9-11-26(31-2)12-10-22/h3,5-6,8-12,14,16,18,24H,4,7,13,15,17,19-21H2,1-2H3
• InChIKey: QKMQASYYKPFYCV-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-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[3-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3998581
• LogD (pH = 7.4): 1.136225
• Log P: 4.3848877
• 摩尔折射率: 128.9635 cm^3
• 极化性: 50.23885 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.05
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8