4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 332035
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(c(C(=O)O)cncn1)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C12H17N3O2S/c1-18-7-9-3-2-4-15(6-9)11-10(12(16)17)5-13-8-14-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)
• InChIKey: RJLFVOUMHNHHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.467305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4612849
• LogD (pH = 7.4): -1.0548602
• Log P: 0.7732303
• 摩尔折射率: 73.8437 cm^3
• 极化性: 27.262762 Å^3
• 极化表面积: 66.32 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: 1.52
• LOG S: -3.61
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4