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

• ChemBase编号: 772898
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)C1CCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C16H25N5O2/c17-14(22)11-20-9-6-13(7-10-20)21-15(5-8-18-21)19-16(23)12-3-1-2-4-12/h5,8,12-13H,1-4,6-7,9-11H2,(H2,17,22)(H,19,23)
• InChIKey: XHEKPNJOUZNFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.572657
• LogD (pH = 7.4): -0.10407689
• Log P: 0.09488762
• 摩尔折射率: 99.0368 cm^3
• 极化性: 33.50163 Å^3
• 极化表面积: 93.25 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: 0.48
• LOG S: -1.94
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5