1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 388896
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H25N5O2/c21-14(16-8-7-13-17-15(22)19-18-13)11-4-3-9-20(10-11)12-5-1-2-6-12/h11-12H,1-10H2,(H,16,21)(H2,17,18,19,22)
• InChIKey: UJHNICHODAZRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.544533
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8718572
• LogD (pH = 7.4): -1.8495113
• Log P: -0.82207954
• 摩尔折射率: 82.654 cm^3
• 极化性: 32.016273 Å^3
• 极化表面积: 85.83 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: 3
• Log P: -0.36
• LOG S: -2.44
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5