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

• ChemBase编号: 851495
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c(nns1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H26N4O3S/c1-14-19(28-23-22-14)20(26)24-10-4-6-15(13-24)8-9-18(25)21-12-16-5-3-7-17(11-16)27-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: VWUHTQVQQFMCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.891555
• LogD (pH = 7.4): 1.8915553
• Log P: 1.8915553
• 摩尔折射率: 108.8791 cm^3
• 极化性: 41.08449 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.98
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6