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

• ChemBase编号: 602837
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1[nH]cc(c1)CCN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C15H26N4O/c1-18-9-4-3-5-14(18)6-7-15(20)19(2)10-8-13-11-16-17-12-13/h11-12,14H,3-10H2,1-2H3,(H,16,17)
• InChIKey: PHBWJLAXMUGNFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2940412
• LogD (pH = 7.4): -0.9294179
• Log P: 1.0616877
• 摩尔折射率: 82.0099 cm^3
• 极化性: 31.238342 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6