[(1-methylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine

• ChemBase编号: 752429
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(CN(CC2CCN(CC2)C)CCc2ccccc2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4S/c1-24-11-8-19(9-12-24)16-25(13-10-18-6-4-3-5-7-18)17-20-14-22-21(26-2)23-15-20/h3-7,14-15,19H,8-13,16-17H2,1-2H3
• InChIKey: RAJXTUHFPXFOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine
• IUPAC传统名: [(1-methylpiperidin-4-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8374894
• LogD (pH = 7.4): 0.02580781
• Log P: 3.7986765
• 摩尔折射率: 113.6066 cm^3
• 极化性: 43.743954 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: 3.33
• LOG S: -3.34
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7