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

• ChemBase编号: 535398
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(ncc1)C1CCN(CC1)CCO)NC(=O)C1CCCC1
• Canonical SMILES: OCCN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C16H26N4O2/c21-12-11-19-9-6-14(7-10-19)20-15(5-8-17-20)18-16(22)13-3-1-2-4-13/h5,8,13-14,21H,1-4,6-7,9-12H2,(H,18,22)
• InChIKey: KLOYNPSABKXPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(2-hydroxyethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.438386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1861246
• LogD (pH = 7.4): -0.44524145
• Log P: 0.7337449
• 摩尔折射率: 97.4223 cm^3
• 极化性: 32.896793 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.74
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5