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

• ChemBase编号: 762041
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)nsnc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H22N4O3S/c1-25-15-4-2-3-14(11-15)20-17(23)6-5-13-7-9-22(10-8-13)18(24)16-12-19-26-21-16/h2-4,11-13H,5-10H2,1H3,(H,20,23)
• InChIKey: YZCPGCGFWKBOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0224516
• LogD (pH = 7.4): 2.0224514
• Log P: 2.0224516
• 摩尔折射率: 101.6325 cm^3
• 极化性: 37.501316 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: 2.0
• LOG S: -4.27
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5