4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 464876
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CCCC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H27N5OS/c1-4-5-6-16-12-23(21-20-16)11-15-7-9-22(10-8-15)18(24)17-13(2)19-14(3)25-17/h12,15H,4-11H2,1-3H3
• InChIKey: PRVAZKHLCZXJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.355322
• LogD (pH = 7.4): 2.3554149
• Log P: 2.355416
• 摩尔折射率: 110.9743 cm^3
• 极化性: 37.565216 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6