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

• ChemBase编号: 327331
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(nc(sc1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1csc(n1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-22-20(15-27-16)21(25)24(14-18-8-11-23(2)12-9-18)13-10-17-4-6-19(26-3)7-5-17/h4-7,15,18H,8-14H2,1-3H3
• InChIKey: QCAIYMHAXYIYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-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): -0.39501193
• LogD (pH = 7.4): 1.2195387
• Log P: 2.781816
• 摩尔折射率: 110.3068 cm^3
• 极化性: 42.19328 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.36
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6