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

• ChemBase编号: 667611
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)c1c(nccc1)SC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cccnc1SC
• InChI: InChI=1S/C19H22N2O2S/c1-23-15-8-5-7-14(13-15)17-10-3-4-12-21(17)19(22)16-9-6-11-20-18(16)24-2/h5-9,11,13,17H,3-4,10,12H2,1-2H3
• InChIKey: STPQGPSIKGAKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7529018
• LogD (pH = 7.4): 3.7531722
• Log P: 3.7531755
• 摩尔折射率: 98.7333 cm^3
• 极化性: 37.754597 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4