6-oxo-1-(prop-2-en-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 565681
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)C2CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H25N5O2/c1-2-9-21-10-13(3-8-16(21)23)17(24)20-14-4-6-15(7-5-14)22-11-18-19-12-22/h2,11-15H,1,3-10H2,(H,20,24)/t13?,14-,15-
• InChIKey: FATQDPLIPCVKGM-NJIVVBIYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(prop-2-en-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(prop-2-en-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]piperidine-3-carboxamide
• 别名: 1-allyl-6-oxo-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.401865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33586255
• LogD (pH = 7.4): -0.33560336
• Log P: -0.33560005
• 摩尔折射率: 92.2712 cm^3
• 极化性: 34.557774 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.36
• LOG S: -2.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5