(1s,4s)-4-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 671996
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12-10-15(21-26-12)17-4-2-3-9-23(17)18(25)16-11-24(22-20-16)14-7-5-13(19)6-8-14/h10-11,13-14,17H,2-9,19H2,1H3/t13-,14+,17?
• InChIKey: AUWJTPDQGTUIOC-VMZNBEPHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5857865
• LogD (pH = 7.4): -1.2990334
• Log P: 1.4421171
• 摩尔折射率: 108.7288 cm^3
• 极化性: 36.74113 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 3