1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 730841
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(cnn1)C)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1nncn1C)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-24-16-22-23-20(24)15-25-13-9-17(10-14-25)28-19-8-4-3-7-18(19)21(27)26-11-5-2-6-12-26/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3
• InChIKey: HECXXPBYHMGTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023148134
• LogD (pH = 7.4): 0.89573413
• Log P: 0.9331332
• 摩尔折射率: 110.9934 cm^3
• 极化性: 41.458977 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: 1.4
• LOG S: -3.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5