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

• ChemBase编号: 562928
• 分子式: C22H30N4O3S2
• 平均质量: 462.6286
• 单一同位素质量: 462.17593284
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CCSC)C)Cc3cc(OC)ccc3)CC2)nsnc1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1nsnc1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C22H30N4O3S2/c1-25(21(27)9-12-30-3)20(14-16-5-4-6-18(13-16)29-2)17-7-10-26(11-8-17)22(28)19-15-23-31-24-19/h4-6,13,15,17,20H,7-12,14H2,1-3H3
• InChIKey: GPWPIWOWEOMHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7272146
• LogD (pH = 7.4): 2.7272148
• Log P: 2.7272148
• 摩尔折射率: 126.4565 cm^3
• 极化性: 47.90811 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7