1-(2-propyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 409752
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-5-17-22-16(13-26-17)19(25)23-10-7-14(8-11-23)18(24)21-12-15-6-3-4-9-20-15/h3-4,6,9,13-14H,2,5,7-8,10-12H2,1H3,(H,21,24)
• InChIKey: FXGGKVZNKOMJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-propyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.543943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6441826
• LogD (pH = 7.4): 1.6619358
• Log P: 1.6621673
• 摩尔折射率: 100.4691 cm^3
• 极化性: 38.491104 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.1
• LOG S: -1.84
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6