(1s,4s)-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 847152
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C14H22N4O2/c19-12-3-1-11(2-4-12)14(20)18-7-5-10(6-8-18)13-15-9-16-17-13/h9-12,19H,1-8H2,(H,15,16,17)/t11-,12+
• InChIKey: JAHLRGAPAIGICP-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5425435
• LogD (pH = 7.4): -0.5435727
• Log P: -0.54230726
• 摩尔折射率: 76.5389 cm^3
• 极化性: 28.771423 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.22
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2