N-(oxolan-2-ylmethyl)-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 343751
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)nsnc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C16H24N4O3S/c21-15(17-10-13-2-1-9-23-13)4-3-12-5-7-20(8-6-12)16(22)14-11-18-24-19-14/h11-13H,1-10H2,(H,17,21)
• InChIKey: TXCQMAMKPKKRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(tetrahydro-2-furanylmethyl)-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.201727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5811433
• LogD (pH = 7.4): 0.5811435
• Log P: 0.5811435
• 摩尔折射率: 91.8656 cm^3
• 极化性: 34.61975 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -3.13
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6