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

• ChemBase编号: 515852
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)nsnc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H24N4O2S/c1-22(14-16-5-3-2-4-6-16)18(24)8-7-15-9-11-23(12-10-15)19(25)17-13-20-26-21-17/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: BGYIWBCCNQTJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1107035
• LogD (pH = 7.4): 2.1107037
• Log P: 2.1107037
• 摩尔折射率: 103.1202 cm^3
• 极化性: 38.634228 Å^3
• 极化表面积: 66.4 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: 1.73
• LOG S: -3.4
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6