3-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 562156
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(2)20-24-18(14-28-20)21(27)25-10-7-16(8-11-25)5-6-19(26)23-13-17-4-3-9-22-12-17/h3-4,9,12,14-16H,5-8,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: IXJSPWKVUFDDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.958503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.239742
• LogD (pH = 7.4): 2.3112693
• Log P: 2.312283
• 摩尔折射率: 110.1409 cm^3
• 极化性: 42.161243 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6