N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 638368
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n(cc(c1)CCN(C(=O)CCCN1CCCCC1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CCCN1CCCCC1
• InChI: InChI=1S/C16H28N4O/c1-18(12-8-15-13-17-19(2)14-15)16(21)7-6-11-20-9-4-3-5-10-20/h13-14H,3-12H2,1-2H3
• InChIKey: NVWOBUKOSTTXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2274542
• LogD (pH = 7.4): -0.85669297
• Log P: 1.1255968
• 摩尔折射率: 97.5557 cm^3
• 极化性: 32.998947 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7