1-methyl-4-{2-[2-(methylsulfanyl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 482901
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(SC)cccc2)ncc1
• Canonical SMILES: CSc1ccccc1c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H21N3OS/c1-20-9-11-21(12-10-20)18(22)14-7-8-19-16(13-14)15-5-3-4-6-17(15)23-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: PWLMVDGGPHUEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(methylsulfanyl)phenyl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[2-(methylsulfanyl)phenyl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[2-(methylthio)phenyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2796128
• LogD (pH = 7.4): 2.472137
• Log P: 2.561978
• 摩尔折射率: 96.3461 cm^3
• 极化性: 38.135624 Å^3
• 极化表面积: 36.44 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: 1.68
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3