N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 783071
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(ncc(c1)CNC(=O)C1CN(CCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-9-5-6-15(13-21)18(23)19-10-14-11-20-22(12-14)16-7-3-4-8-17(16)24-2/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3,(H,19,23)
• InChIKey: XUSCCNCISXKELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.412989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7754577
• LogD (pH = 7.4): -0.25117564
• Log P: 1.4885414
• 摩尔折射率: 94.3724 cm^3
• 极化性: 36.66122 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4