1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(3-phenylpropyl)piperidin-4-amine

• ChemBase编号: 533895
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1c(N2CCC(CC2)NCCCc2ccccc2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCCc1ccccc1
• InChI: InChI=1S/C19H26N4S/c1-24-19-21-13-9-18(22-19)23-14-10-17(11-15-23)20-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,13,17,20H,5,8,10-12,14-15H2,1H3
• InChIKey: SPTUDIWYFORJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(3-phenylpropyl)piperidin-4-amine
• IUPAC传统名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-(3-phenylpropyl)piperidin-4-amine
• 别名: 1-[2-(methylthio)pyrimidin-4-yl]-N-(3-phenylpropyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6196692
• LogD (pH = 7.4): 1.4249729
• Log P: 4.1607013
• 摩尔折射率: 104.2943 cm^3
• 极化性: 39.656445 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7