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

• ChemBase编号: 865019
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C15H26N4O/c1-12-10-13(17-16-12)11-19(3)15(20)8-7-14-6-4-5-9-18(14)2/h10,14H,4-9,11H2,1-3H3,(H,16,17)
• InChIKey: LGVYLRIWASXJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3016918
• LogD (pH = 7.4): -0.93704605
• Log P: 1.0540597
• 摩尔折射率: 81.8824 cm^3
• 极化性: 31.158672 Å^3
• 极化表面积: 52.23 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: 1.32
• LOG S: -2.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5