N-{1-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 542141
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COC)C)NC(=O)c1c(C)cccc1
• Canonical SMILES: COCC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-5-7-18(15)20(25)22-19-8-11-21-24(19)17-9-12-23(13-10-17)16(2)14-26-3/h4-8,11,16-17H,9-10,12-14H2,1-3H3,(H,22,25)
• InChIKey: HAQVEDKHXWIIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(1-methoxypropan-2-yl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(2-methoxy-1-methylethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6545402
• LogD (pH = 7.4): 0.9833676
• Log P: 2.4921088
• 摩尔折射率: 115.7028 cm^3
• 极化性: 39.494274 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5