propyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 358499
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)CN(C)C)CC
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C16H29N5O2/c1-5-11-23-16(22)20-9-7-13(8-10-20)15-18-17-14(12-19(3)4)21(15)6-2/h13H,5-12H2,1-4H3
• InChIKey: JCPFAMSUQWRZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: propyl 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: propyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21001497
• LogD (pH = 7.4): 0.7737654
• Log P: 0.82457775
• 摩尔折射率: 92.0784 cm^3
• 极化性: 34.678547 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7