1-(4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 527243
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1n(cc(c1)CCCN(C1CCN(C(=O)C)CC1)C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CCCc1cnn(c1)C
• InChI: InChI=1S/C15H26N4O/c1-13(20)19-9-6-15(7-10-19)17(2)8-4-5-14-11-16-18(3)12-14/h11-12,15H,4-10H2,1-3H3
• InChIKey: XDQPBBQLRADXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{methyl[3-(1-methylpyrazol-4-yl)propyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.125056
• LogD (pH = 7.4): -2.1696916
• Log P: 0.32943296
• 摩尔折射率: 92.5824 cm^3
• 极化性: 31.082067 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5