N-(1-ethylpiperidin-4-yl)-2,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 439554
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N(CCc2ncccc2)C2CCN(CC2)CC)nc(sc1C)C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1nc(sc1C)C)CCc1ccccn1
• InChI: InChI=1S/C20H28N4OS/c1-4-23-12-9-18(10-13-23)24(14-8-17-7-5-6-11-21-17)20(25)19-15(2)26-16(3)22-19/h5-7,11,18H,4,8-10,12-14H2,1-3H3
• InChIKey: AJWDYANCIRKBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-2,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-2,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N-(1-ethylpiperidin-4-yl)-2,5-dimethyl-N-(2-pyridin-2-ylethyl)-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): -0.71673876
• LogD (pH = 7.4): 1.0538864
• Log P: 2.2937062
• 摩尔折射率: 106.0958 cm^3
• 极化性: 40.53881 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6