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

• ChemBase编号: 544135
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-6-3-4-8-17(14)24-15-9-12-21(13-10-15)19(22)16-7-5-11-20-18(16)23-2/h3-8,11,15H,9-10,12-13H2,1-2H3
• InChIKey: CADGUMSNOOGNKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2342532
• LogD (pH = 7.4): 3.2343163
• Log P: 3.234317
• 摩尔折射率: 98.9691 cm^3
• 极化性: 37.668236 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: 3.45
• LOG S: -4.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4