(1s,4s)-4-{4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 550619
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H30N6O2/c19-14-3-5-15(6-4-14)24-13-17(20-21-24)18(25)23-9-7-22(8-10-23)12-16-2-1-11-26-16/h13-16H,1-12,19H2/t14-,15+,16?
• InChIKey: CXLKKHXHIQXFGB-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-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): -3.9497952
• LogD (pH = 7.4): -2.539995
• Log P: 0.2754516
• 摩尔折射率: 110.4642 cm^3
• 极化性: 38.236927 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.58
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4