5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 343876
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-18(15-7-4-3-5-8-15)9-6-10-21(13-18)16(22)14-11-19-17(23-2)20-12-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: JGOYJCJBNNVLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.381872
• LogD (pH = 7.4): 3.3818748
• Log P: 3.3818748
• 摩尔折射率: 95.4057 cm^3
• 极化性: 36.20615 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3