{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 452185
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c[nH]nc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C24H36N4O2/c1-29-15-13-27-11-9-20(10-12-27)17-28(19-23-8-5-14-30-23)18-22-16-25-26-24(22)21-6-3-2-4-7-21/h2-4,6-7,16,20,23H,5,8-15,17-19H2,1H3,(H,25,26)
• InChIKey: OILDEJVXXZIQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.475446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5096347
• LogD (pH = 7.4): -0.6718114
• Log P: 3.1109226
• 摩尔折射率: 122.6196 cm^3
• 极化性: 48.713013 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.22
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9