1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 772687
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(ncs2)C)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CCc1scnc1C)C(=O)O
• InChI: InChI=1S/C16H24N2O3S/c1-3-7-16(15(20)21)8-4-9-18(10-16)14(19)6-5-13-12(2)17-11-22-13/h11H,3-10H2,1-2H3,(H,20,21)
• InChIKey: JHLRYJWZZAQMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.504215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2424388
• LogD (pH = 7.4): -0.5242673
• Log P: 2.1538246
• 摩尔折射率: 85.2511 cm^3
• 极化性: 33.00847 Å^3
• 极化表面积: 70.5 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: 2.27
• LOG S: -3.5
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6