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

• ChemBase编号: 464058
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H27N7O/c1-14-12-21-7-6-18(14)24-8-10-25(11-9-24)19(27)17-13-26(23-22-17)16-4-2-15(20)3-5-16/h6-7,12-13,15-16H,2-5,8-11,20H2,1H3/t15-,16+
• InChIKey: VNFJYVVDILKSOA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.968615
• LogD (pH = 7.4): -2.6202533
• Log P: 1.0437317
• 摩尔折射率: 115.5923 cm^3
• 极化性: 39.122562 Å^3

Provided by Chembridge

• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.27