(1s,4s)-4-[4-(3-phenylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 369864
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c20-15-6-8-16(9-7-15)25-13-18(22-23-25)19(26)24-11-10-21-17(12-24)14-4-2-1-3-5-14/h1-5,13,15-17,21H,6-12,20H2/t15-,16+,17?
• InChIKey: HBVQYAONORNJFD-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(3-phenylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[4-(3-phenylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (cis-4-{4-[(3-phenylpiperazin-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: 2
• LogD (pH = 5.5): -3.476044
• LogD (pH = 7.4): -1.6994314
• Log P: 1.2580549
• 摩尔折射率: 111.1976 cm^3
• 极化性: 38.62662 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.48
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 3