3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 659735
• 分子式: C18H19FN2OS
• 平均质量: 330.4196632
• 单一同位素质量: 330.12021246
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H19FN2OS/c1-23-17-15(8-5-10-20-17)18(22)21-11-3-2-9-16(21)13-6-4-7-14(19)12-13/h4-8,10,12,16H,2-3,9,11H2,1H3
• InChIKey: YPWLOFALBYGRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.053275
• LogD (pH = 7.4): 4.0535455
• Log P: 4.053549
• 摩尔折射率: 92.4865 cm^3
• 极化性: 34.894344 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: 3.08
• LOG S: -4.24
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3