(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(propan-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 792900
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(cn(nc1)C)CN(CC1CCN(CC1)C(C)C)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H32N4O/c1-15(2)21-7-5-16(6-8-21)13-20(9-10-22-4)14-17-11-18-19(3)12-17/h11-12,15-16H,5-10,13-14H2,1-4H3
• InChIKey: PUEWORJTYRFOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(propan-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpiperidin-4-yl)methyl](2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6078744
• LogD (pH = 7.4): -1.771933
• Log P: 1.556317
• 摩尔折射率: 103.9841 cm^3
• 极化性: 35.85299 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: 1.54
• LOG S: -1.76
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8