1-{1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl}piperidine

• ChemBase编号: 451396
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c(sc(n1)C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(s1)C)N1CCCCC1
• InChI: InChI=1S/C16H21N3S/c1-12(19-10-4-3-5-11-19)14-6-8-15(9-7-14)16-18-17-13(2)20-16/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: CVOMAMVHGOBHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-{1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl}piperidine
• 别名: 1-{1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29018465
• LogD (pH = 7.4): 0.9644588
• Log P: 3.1044648
• 摩尔折射率: 96.035 cm^3
• 极化性: 32.968273 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.0
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3