4-(dimethyl-1,3-thiazole-4-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 735044
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1C)C)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1nc(sc1C)C)Nc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-12-16(19-13(2)25-12)17(23)20-15-8-10-22(11-9-15)18(24)21-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XUVOKOWUHKHFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-4-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-4-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.418183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0225155
• LogD (pH = 7.4): 2.0225296
• Log P: 2.0225303
• 摩尔折射率: 99.2206 cm^3
• 极化性: 36.756783 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3