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

• ChemBase编号: 849089
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1n(cc(c1)C)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C15H26N4O/c1-13-10-17-19(11-13)9-7-16-15(20)6-5-14-4-3-8-18(2)12-14/h10-11,14H,3-9,12H2,1-2H3,(H,16,20)
• InChIKey: SZQZPJLUNPGSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.887801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1096616
• LogD (pH = 7.4): -0.56047857
• Log P: 1.1341398
• 摩尔折射率: 92.2216 cm^3
• 极化性: 31.162268 Å^3
• 极化表面积: 50.16 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: 0.9
• LOG S: -2.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6