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

• ChemBase编号: 481946
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C17H30N4O/c1-5-8-21-14-16(15(2)18-21)13-20(11-12-22-4)17-6-9-19(3)10-7-17/h5,14,17H,1,6-13H2,2-4H3
• InChIKey: GZFZYNBKLSAPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-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-(2-methoxyethyl)-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): -3.3477898
• LogD (pH = 7.4): -0.7434966
• Log P: 1.1849532
• 摩尔折射率: 103.7529 cm^3
• 极化性: 35.613018 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 1.08
• LOG S: -1.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8