2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 830621
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ncccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N2OS/c1-23-18-9-7-15(8-10-18)19(22)16-5-4-12-21(13-16)14-17-6-2-3-11-20-17/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: KNTYLBVFQLUHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyridine
• 别名: [4-(methylthio)phenyl][1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.494715
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8741332
• LogD (pH = 7.4): 3.2423117
• Log P: 3.3899164
• 摩尔折射率: 96.7255 cm^3
• 极化性: 37.664627 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.34
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4