N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 837736
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCc2ccccc2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4S/c1-3-26-21-22-15-19(16-23-21)17-25(20-10-12-24(2)13-11-20)14-9-18-7-5-4-6-8-18/h4-8,15-16,20H,3,9-14,17H2,1-2H3
• InChIKey: YDMHYHXYUIHKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1-methyl-N-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2338247
• LogD (pH = 7.4): 1.3269007
• Log P: 3.591106
• 摩尔折射率: 113.5864 cm^3
• 极化性: 43.744495 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8