N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 839540
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H26N4OS/c1-15-18(25-14-20-15)8-9-22(3)19(24)16-4-6-17(7-5-16)23-12-10-21(2)11-13-23/h4-7,14H,8-13H2,1-3H3
• InChIKey: SMDSQJDJFCILNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-methyl-4-(4-methylpiperazin-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08071252
• LogD (pH = 7.4): 1.6419026
• Log P: 2.1621385
• 摩尔折射率: 104.4705 cm^3
• 极化性: 38.954807 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5