4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 784190
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N1CCC(NC(=O)CCc2c(ncs2)C)CC1)Nc1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)Nc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H24N4O2S/c1-14-17(26-13-20-14)7-8-18(24)21-16-9-11-23(12-10-16)19(25)22-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: DIKRVABSLBRWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5559646
• LogD (pH = 7.4): 1.5562935
• Log P: 1.556298
• 摩尔折射率: 103.2776 cm^3
• 极化性: 38.86405 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5