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

• ChemBase编号: 407298
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C17H25N7O2/c1-11-19-16(26-21-11)15-4-2-3-9-23(15)17(25)14-10-24(22-20-14)13-7-5-12(18)6-8-13/h10,12-13,15H,2-9,18H2,1H3/t12-,13+,15?
• InChIKey: ARILXZNHPANDCE-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.315601
• LogD (pH = 7.4): -1.9342309
• Log P: 0.88931924
• 摩尔折射率: 107.2268 cm^3
• 极化性: 35.904415 Å^3
• 极化表面积: 115.96 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: 7
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.73
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 3