N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 507015
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(C(=O)c2nsnc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1nsnc1)Cc1ccncc1
• InChI: InChI=1S/C16H21N5OS/c1-2-20(11-13-5-7-17-8-6-13)14-4-3-9-21(12-14)16(22)15-10-18-23-19-15/h5-8,10,14H,2-4,9,11-12H2,1H3
• InChIKey: UOWBRWMOGYBYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4999746
• LogD (pH = 7.4): 0.24975096
• Log P: 1.387358
• 摩尔折射率: 91.7686 cm^3
• 极化性: 34.364944 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4