2-methyl-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrimidine

• ChemBase编号: 568737
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: n1c(C2CCN(Cc3ccc(SC)cc3)CC2)ccnc1C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C18H23N3S/c1-14-19-10-7-18(20-14)16-8-11-21(12-9-16)13-15-3-5-17(22-2)6-4-15/h3-7,10,16H,8-9,11-13H2,1-2H3
• InChIKey: CEIDTWCPBXRVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• 别名: 2-methyl-4-{1-[4-(methylthio)benzyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79299724
• LogD (pH = 7.4): 2.5846055
• Log P: 3.5630627
• 摩尔折射率: 95.036 cm^3
• 极化性: 36.569683 Å^3
• 极化表面积: 29.02 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: 2.06
• LOG S: -2.24
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4