N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 427763
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C16H28N4O/c1-13-6-5-8-20(10-13)9-7-16(21)18(3)11-15-12-19(4)17-14(15)2/h12-13H,5-11H2,1-4H3
• InChIKey: LWBJBNXKYVFHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3768811
• LogD (pH = 7.4): -1.2238796
• Log P: 1.0446173
• 摩尔折射率: 97.1088 cm^3
• 极化性: 32.916954 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5