N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 534879
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCSCC
• Canonical SMILES: CCSCCNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H28N4S/c1-3-25-14-11-22-18-8-12-24(13-9-18)19-6-4-5-17(15-19)20-7-10-21-16(2)23-20/h4-7,10,15,18,22H,3,8-9,11-14H2,1-2H3
• InChIKey: VEJDYIZFLDBQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(ethylthio)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 极化性: 42.8844 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05872334
• LogD (pH = 7.4): 0.8768521
• Log P: 3.4082046
• 摩尔折射率: 108.6196 cm^3

Provided by Chembridge

• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.69