N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 754489
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCC1CCCCN1C
• InChI: InChI=1S/C15H26N4O/c1-11-14(12(2)18-17-11)10-16-15(20)8-7-13-6-4-5-9-19(13)3/h13H,4-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: HKLNMGGJRPQQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.963396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5102477
• LogD (pH = 7.4): -1.2302945
• Log P: 0.880282
• 摩尔折射率: 82.0994 cm^3
• 极化性: 31.077995 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.12
• LOG S: -2.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5