3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase编号: 677972
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C20H25N3O2S2/c1-15-13-26-20(21-15)27-14-19(25)23-11-9-16(10-12-23)7-8-18(24)22-17-5-3-2-4-6-17/h2-6,13,16H,7-12,14H2,1H3,(H,22,24)
• InChIKey: KCCXNYCOTXLFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC传统名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-N-phenylpropanamide
• 别名: 3-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0234776
• LogD (pH = 7.4): 3.023517
• Log P: 3.0235176
• 摩尔折射率: 111.7732 cm^3
• 极化性: 42.63699 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7