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

• ChemBase编号: 840162
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-4-6-16(7-5-15)27-20(9-12-21-13-10-20)19(25)23-17(14-26-3)18-8-11-22-24(18)2/h4-8,11,17,21H,9-10,12-14H2,1-3H3,(H,23,25)
• InChIKey: DOJCZVYIUDRZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.362504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0065045
• LogD (pH = 7.4): -0.9955657
• Log P: 1.1807439
• 摩尔折射率: 114.6693 cm^3
• 极化性: 40.208183 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.59
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7