2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 398200
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(c(CN2CCC(Sc3cc(ccc3)C)CC2)nccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H22N2O2S/c1-14-4-2-5-16(12-14)24-15-7-10-21(11-8-15)13-18-17(19(22)23)6-3-9-20-18/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: PYLQLOOUZRAJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-({4-[(3-methylphenyl)thio]piperidin-1-yl}methyl)nicotinic acid

理论计算性质

JChem

• Log P: 0.46722797
• 摩尔折射率: 98.5973 cm^3
• 极化性: 38.00262 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.167339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4691242
• LogD (pH = 7.4): 0.31802475

Provided by Chembridge

• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1