N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 491509
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(ncc1)C1CCN(CC(O)CO)CC1)NC(=O)C1CCCC1
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)O
• InChI: InChI=1S/C17H28N4O3/c22-12-15(23)11-20-9-6-14(7-10-20)21-16(5-8-18-21)19-17(24)13-3-1-2-4-13/h5,8,13-15,22-23H,1-4,6-7,9-12H2,(H,19,24)
• InChIKey: SELFRKXEGISOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.334952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.753323
• LogD (pH = 7.4): -0.998349
• Log P: 0.103409976
• 摩尔折射率: 103.3848 cm^3
• 极化性: 35.377625 Å^3
• 极化表面积: 90.62 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: 6
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.93
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6