N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 544747
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1csc(n1)C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)22-24-21(16-29-22)23(27)26(15-19-9-12-25(3)13-10-19)14-11-18-5-7-20(28-4)8-6-18/h5-8,16-17,19H,9-15H2,1-4H3
• InChIKey: CBAHHGSXTYBQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8485114
• LogD (pH = 7.4): 2.4630609
• Log P: 4.025338
• 摩尔折射率: 119.5082 cm^3
• 极化性: 45.87414 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6