N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase编号: 446439
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(NC(=O)N2CCC(Oc3c(OC)cccc3)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-8-4-5-9-19(18)28-17-11-14-24(15-12-17)21(26)23-20-10-13-22-25(20)16-6-2-3-7-16/h4-5,8-10,13,16-17H,2-3,6-7,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: SCNIVHGEMVSRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.215926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6910937
• LogD (pH = 7.4): 2.6911542
• Log P: 2.6911557
• 摩尔折射率: 118.4084 cm^3
• 极化性: 40.994053 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5