ethyl 2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 464147
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C15H21N3O3S/c1-3-21-13(19)8-12-6-4-5-7-18(12)14(20)11-9-16-15(22-2)17-10-11/h9-10,12H,3-8H2,1-2H3
• InChIKey: CKXWVFKUNGZMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7825594
• LogD (pH = 7.4): 1.7825623
• Log P: 1.7825623
• 摩尔折射率: 86.4129 cm^3
• 极化性: 32.95157 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.55
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6