1-{2-[4-(3-phenylpiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

• ChemBase编号: 635748
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N6O/c27-20(25-10-4-7-18(15-25)17-5-2-1-3-6-17)19-16-26(23-22-19)14-13-24-11-8-21-9-12-24/h1-3,5-6,16,18,21H,4,7-15H2
• InChIKey: JJEYIHIWSVKQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-phenylpiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine
• IUPAC传统名: 1-{2-[4-(3-phenylpiperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperazine
• 别名: 1-(2-{4-[(3-phenylpiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6106627
• LogD (pH = 7.4): -0.2882521
• Log P: 1.5359318
• 摩尔折射率: 117.3013 cm^3
• 极化性: 40.469177 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.45
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5