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

• ChemBase编号: 746723
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(ncnn1CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C19H34N6O2/c1-3-25-18(21-15-22-25)14-23-10-6-17(7-11-23)24-9-4-5-16(13-24)19(26)20-8-12-27-2/h15-17H,3-14H2,1-2H3,(H,20,26)
• InChIKey: NEYNFYKNDBHQOM-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}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.831853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.884922
• LogD (pH = 7.4): -2.9207263
• Log P: -0.28846043
• 摩尔折射率: 118.1952 cm^3
• 极化性: 40.98935 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.43
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8