5-[(methylsulfanyl)methyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine

• ChemBase编号: 823086
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: C(=O)(N1CCCCC1)C1CCN(c2ncc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H27N3OS/c1-23-14-15-5-6-17(19-13-15)20-11-7-16(8-12-20)18(22)21-9-3-2-4-10-21/h5-6,13,16H,2-4,7-12,14H2,1H3
• InChIKey: FMHAYFHUHFDBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine
• 别名: 5-[(methylthio)methyl]-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2086055
• LogD (pH = 7.4): 2.8696268
• Log P: 2.8929899
• 摩尔折射率: 98.2782 cm^3
• 极化性: 37.31738 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4