ethyl 3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 461409
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)NCCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C15H25N5O3/c1-3-23-14(21)4-7-16-15(22)20-8-5-12(6-9-20)10-13-18-17-11-19(13)2/h11-12H,3-10H2,1-2H3,(H,16,22)
• InChIKey: JTJJSFNJQADELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonylamino}propanoate
• 别名: ethyl 3-[({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)amino]propanoate

理论计算性质

JChem

• Acid pKa: 15.052249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7499266
• LogD (pH = 7.4): -0.74899673
• Log P: -0.7489848
• 摩尔折射率: 87.0141 cm^3
• 极化性: 32.51101 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.93
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7