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

• ChemBase编号: 742671
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1nc(sc1CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H27N5OS/c1-3-18-21-22-19(26-18)14-20-17(25)7-8-23-9-11-24(12-10-23)16-6-4-5-15(2)13-16/h4-6,13H,3,7-12,14H2,1-2H3,(H,20,25)
• InChIKey: KNSLLEWCGXRBNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.336742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5085876
• LogD (pH = 7.4): 1.2568183
• Log P: 1.9698464
• 摩尔折射率: 107.4192 cm^3
• 极化性: 40.08873 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7