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

• ChemBase编号: 851497
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CN(CC(=O)N)CCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCN(C2)CC(=O)N)nnc1C
• InChI: InChI=1S/C15H26N6O2S/c1-3-21-11(2)18-19-15(21)24-8-6-17-14(23)12-5-4-7-20(9-12)10-13(16)22/h12H,3-10H2,1-2H3,(H2,16,22)(H,17,23)
• InChIKey: ZYUNIXIQUFMGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.325617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1111686
• LogD (pH = 7.4): -1.4327712
• Log P: -1.0139086
• 摩尔折射率: 96.6231 cm^3
• 极化性: 36.384365 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.61
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 8