ethyl 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 663770
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(cnn1)C)CC1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H29N5O2/c1-3-24-17(23)22-10-6-15(7-11-22)21-8-4-14(5-9-21)12-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3
• InChIKey: YKQNJFJRAJLSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.164889
• LogD (pH = 7.4): -1.7087566
• Log P: 0.14609179
• 摩尔折射率: 94.9623 cm^3
• 极化性: 35.72128 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.46
• LOG S: -1.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5