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

• ChemBase编号: 321751
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C26H34N4O/c1-28(19-23-17-27-30(21-23)25-11-4-3-5-12-25)18-22-9-8-15-29(20-22)16-14-24-10-6-7-13-26(24)31-2/h3-7,10-13,17,21-22H,8-9,14-16,18-20H2,1-2H3
• InChIKey: XSPKMHIAWFOWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6478875
• LogD (pH = 7.4): 2.055956
• Log P: 4.3848877
• 摩尔折射率: 128.9635 cm^3
• 极化性: 50.240723 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: -4.32
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8