N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 833575
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C21H27N3O2S/c1-16-19(27-15-23-16)8-5-12-22-21(26)18-9-10-20(25)24(14-18)13-11-17-6-3-2-4-7-17/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,26)
• InChIKey: HWEWJJAMKSQSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.489697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2771242
• LogD (pH = 7.4): 2.2774563
• Log P: 2.2774606
• 摩尔折射率: 107.6346 cm^3
• 极化性: 41.40462 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8