1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 686368
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(ncnn1CC)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H29N5/c1-2-21-16(17-14-18-21)13-20-10-6-7-15(12-20)11-19-8-4-3-5-9-19/h14-15H,2-13H2,1H3
• InChIKey: LZZNIWXQRWOCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.359296
• LogD (pH = 7.4): -1.2759258
• Log P: 1.4652871
• 摩尔折射率: 99.0661 cm^3
• 极化性: 33.549587 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5