ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 524596
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1([nH]nc(c1)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N4O/c1-4-25(17-21-13-18(2)23-24-21)15-20-8-6-11-26(16-20)12-10-19-7-5-9-22(14-19)27-3/h5,7,9,13-14,20H,4,6,8,10-12,15-17H2,1-3H3,(H,23,24)
• InChIKey: XZPLOWXLJSBGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.60918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9384292
• LogD (pH = 7.4): 0.71053636
• Log P: 3.0114324
• 摩尔折射率: 113.5068 cm^3
• 极化性: 43.528934 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: 3.4
• LOG S: -3.13
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7