1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase编号: 386820
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(N2CC(C(=O)O)(CCc3ccccc3)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-25-18-20-12-9-16(21-18)22-13-5-10-19(14-22,17(23)24)11-8-15-6-3-2-4-7-15/h2-4,6-7,9,12H,5,8,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: FAGHJWGDYYKUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid
• 别名: 1-[2-(methylthio)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6921031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.243138
• LogD (pH = 7.4): 1.9631965
• Log P: 3.3422396
• 摩尔折射率: 102.1952 cm^3
• 极化性: 38.700813 Å^3
• 极化表面积: 66.32 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: 3.97
• LOG S: -4.8
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6