N-(3-methoxypropyl)-2,5-dimethyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 528735
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)nc(sc1C)C
• Canonical SMILES: COCCCN(C(=O)c1nc(sc1C)C)C1CCN(CC1)C
• InChI: InChI=1S/C16H27N3O2S/c1-12-15(17-13(2)22-12)16(20)19(8-5-11-21-4)14-6-9-18(3)10-7-14/h14H,5-11H2,1-4H3
• InChIKey: LYFJFRWEPQXAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2,5-dimethyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-2,5-dimethyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(3-methoxypropyl)-2,5-dimethyl-N-(1-methylpiperidin-4-yl)-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): -1.6476207
• LogD (pH = 7.4): 0.11962863
• Log P: 1.1245972
• 摩尔折射率: 90.6232 cm^3
• 极化性: 34.401062 Å^3
• 极化表面积: 45.67 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: 0.6
• LOG S: -2.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6