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

• ChemBase编号: 366218
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(nccc1)c1cc(CN(CC2CCN(CCc3c(OC)cccc3)CC2)C)ccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H34N4O/c1-28(21-23-7-5-9-25(19-23)30-15-6-14-27-30)20-22-11-16-29(17-12-22)18-13-24-8-3-4-10-26(24)31-2/h3-10,14-15,19,22H,11-13,16-18,20-21H2,1-2H3
• InChIKey: LKHGUNAJAANNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-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): -2.3594353
• LogD (pH = 7.4): 0.098847695
• Log P: 4.343331
• 摩尔折射率: 129.0623 cm^3
• 极化性: 50.240425 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: -4.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8