N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 695543
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(cc(n1)C)CNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O/c1-12-9-14(19(3)17-12)10-16-15(20)7-6-13-5-4-8-18(2)11-13/h9,13H,4-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: SDITWYPNWNRDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.669642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6496863
• LogD (pH = 7.4): -1.0997856
• Log P: 0.5948419
• 摩尔折射率: 92.173 cm^3
• 极化性: 31.076712 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.38
• LOG S: -1.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5