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

• ChemBase编号: 460408
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1)SCCNC(=O)C1N(Cc2ccccc2)CCCC1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C18H25N5OS/c1-22-14-20-21-18(22)25-12-10-19-17(24)16-9-5-6-11-23(16)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,19,24)
• InChIKey: CRVREFXOTFXAMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.049315143
• LogD (pH = 7.4): 1.5566453
• Log P: 1.8709388
• 摩尔折射率: 103.8836 cm^3
• 极化性: 39.268646 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7