1-cyclopentyl-6-oxo-N-[3-(4H-1,2,4-triazol-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 632109
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(CC(C(=O)NCCCn2cnnc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCn1cnnc1
• InChI: InChI=1S/C16H25N5O2/c22-15-7-6-13(10-21(15)14-4-1-2-5-14)16(23)17-8-3-9-20-11-18-19-12-20/h11-14H,1-10H2,(H,17,23)
• InChIKey: DRCLJTCADIMDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[3-(4H-1,2,4-triazol-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[3-(1,2,4-triazol-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.503138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75512004
• LogD (pH = 7.4): -0.7548458
• Log P: -0.7548423
• 摩尔折射率: 87.9957 cm^3
• 极化性: 33.048306 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.41
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6