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

• ChemBase编号: 825150
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]nc(c1)C)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17-13-20(23-22-17)16-24(2)14-18-7-6-11-25(15-18)12-10-19-8-4-5-9-21(19)26-3/h4-5,8-9,13,18H,6-7,10-12,14-16H2,1-3H3,(H,22,23)
• InChIKey: UJZXEAIAWYANSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0735776
• LogD (pH = 7.4): 0.40824327
• Log P: 2.6546245
• 摩尔折射率: 108.7582 cm^3
• 极化性: 41.685 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.26
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7