4-ethyl-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 338008
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(nns1)CC)C(=O)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: CCc1nnsc1C(=O)NCCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C15H26N4OS/c1-4-13-14(21-18-17-13)15(20)16-8-7-12-6-5-9-19(10-12)11(2)3/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: PUHNXIBGIAFBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[2-(1-isopropylpiperidin-3-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[2-(1-isopropylpiperidin-3-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.584963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1506793
• LogD (pH = 7.4): -0.21383652
• Log P: 1.9130907
• 摩尔折射率: 87.3711 cm^3
• 极化性: 32.941673 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.53
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6