N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 541517
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c(nns1)C)CN(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C19H27N5OS/c1-15-5-4-6-17(13-15)24-11-9-23(10-12-24)8-7-19(25)22(3)14-18-16(2)20-21-26-18/h4-6,13H,7-12,14H2,1-3H3
• InChIKey: YCCPBDLIAICUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15917337
• LogD (pH = 7.4): 1.6111677
• Log P: 2.3742566
• 摩尔折射率: 107.2637 cm^3
• 极化性: 40.099636 Å^3
• 极化表面积: 52.57 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: 2.41
• LOG S: -3.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6