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

• ChemBase编号: 548253
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(n(cnn1)CC)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-26-17-23-24-21(26)16-25-14-10-18(11-15-25)29-20-9-5-4-8-19(20)22(28)27-12-6-3-7-13-27/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3
• InChIKey: HVESRWLDWYYXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4-ethyl-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): 0.34675103
• LogD (pH = 7.4): 1.2492996
• Log P: 1.2899412
• 摩尔折射率: 115.742 cm^3
• 极化性: 43.297993 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.75
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6