4-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 827111
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(ncs1)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-18-12)10-19-8-2-3-15(9-19)13-4-6-14(7-5-13)17(20)21/h4-7,11,15H,2-3,8-10H2,1H3,(H,20,21)
• InChIKey: TWYWKOSSTMMZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.913379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10605359
• LogD (pH = 7.4): 0.10973025
• Log P: 0.11284291
• 摩尔折射率: 88.1495 cm^3
• 极化性: 33.551815 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4