N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 578396
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-6-18(7-5-14)26-20(8-10-21-11-9-20)19(25)22-15(2)12-17-13-16(3)23-24-17/h4-7,13,15,21H,8-12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: CYOHOQOKABKLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.63958
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5363039
• LogD (pH = 7.4): -0.5242322
• Log P: 1.6521811
• 摩尔折射率: 102.6153 cm^3
• 极化性: 39.51073 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6