3,5-difluoro-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 384442
• 分子式: C18H18F2N2OS
• 平均质量: 348.4101264
• 单一同位素质量: 348.11079065
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H18F2N2OS/c1-12-4-2-3-5-16(12)24-14-6-8-22(9-7-14)18(23)17-15(20)10-13(19)11-21-17/h2-5,10-11,14H,6-9H2,1H3
• InChIKey: LCFWDJNSZKBGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.468785
• LogD (pH = 7.4): 3.468785
• Log P: 3.468785
• 摩尔折射率: 92.2532 cm^3
• 极化性: 34.51694 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3