N-(3-methoxypropyl)-1-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 543672
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C18H32N4O/c1-5-9-22-15-17(16(2)19-22)14-21(10-6-13-23-4)18-7-11-20(3)12-8-18/h5,15,18H,1,6-14H2,2-4H3
• InChIKey: RHWDMISBZAAOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6106684
• LogD (pH = 7.4): -1.059079
• Log P: 1.244913
• 摩尔折射率: 108.6183 cm^3
• 极化性: 37.45698 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.71
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9