4-[(3-methylphenyl)sulfanyl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 518679
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-9-23-13-17(20-21-23)19-18(24)22-10-7-15(8-11-22)25-16-6-4-5-14(2)12-16/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,19,24)
• InChIKey: CRAVNXRUTDXUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-N-(1-propyl-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• 别名: 4-[(3-methylphenyl)thio]-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.871858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.589498
• LogD (pH = 7.4): 3.5893607
• Log P: 3.5895
• 摩尔折射率: 115.6571 cm^3
• 极化性: 38.769463 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5