1-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 750337
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(ncnn1CC)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H34N6O/c1-2-26-19(21-16-22-26)15-23-12-7-18(8-13-23)25-11-5-6-17(14-25)20(27)24-9-3-4-10-24/h16-18H,2-15H2,1H3
• InChIKey: NHCCUMQHOKGPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2110665
• LogD (pH = 7.4): -2.1979506
• Log P: 0.38798863
• 摩尔折射率: 119.5894 cm^3
• 极化性: 41.398415 Å^3
• 极化表面积: 57.5 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: 1.25
• LOG S: -3.0
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5