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

• ChemBase编号: 431029
• 分子式: C18H30N6OS
• 平均质量: 378.5354
• 单一同位素质量: 378.22018061
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H30N6OS/c19-14-1-3-16(4-2-14)24-13-17(20-21-24)18(25)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h13-16H,1-12,19H2/t14-,16+
• InChIKey: BZASCDRZZUTSRK-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-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): -4.3291206
• LogD (pH = 7.4): -2.3970337
• Log P: 0.7095228
• 摩尔折射率: 116.6626 cm^3
• 极化性: 40.588387 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.62
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3