2-(methylamino)-N-[1-(3-methylphenyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 669565
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)NC)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C17H22N4OS/c1-12-4-3-5-14(10-12)21-8-6-13(7-9-21)19-16(22)15-11-23-17(18-2)20-15/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: YQUCGQHSBBKINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(3-methylphenyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(3-methylphenyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[1-(3-methylphenyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.803397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3949666
• LogD (pH = 7.4): 2.6755207
• Log P: 2.680581
• 摩尔折射率: 95.5274 cm^3
• 极化性: 34.913383 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.07
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4