({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 460880
• 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(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17-13-20(23-22-17)16-24(2)14-19-5-4-11-25(15-19)12-10-18-6-8-21(26-3)9-7-18/h6-9,13,19H,4-5,10-12,14-16H2,1-3H3,(H,22,23)
• InChIKey: JJFOOMMTHJFAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(3-methyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.609428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0964932
• LogD (pH = 7.4): 0.2134532
• Log P: 2.6546245
• 摩尔折射率: 108.7582 cm^3
• 极化性: 41.683453 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: -3.11
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7