3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 506205
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H25N3OS/c1-15-4-3-5-17(12-15)13-21-8-10-22(11-9-21)19(23)7-6-18-16(2)20-14-24-18/h3-5,12,14H,6-11,13H2,1-2H3
• InChIKey: HKUXFEVIVIFVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0362449
• LogD (pH = 7.4): 2.5048096
• Log P: 2.7035887
• 摩尔折射率: 99.0241 cm^3
• 极化性: 37.951828 Å^3
• 极化表面积: 36.44 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: 2.52
• LOG S: -3.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5