[(1-methylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine

• ChemBase编号: 863360
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(CN(CC2CN(CCC2)C)CCc2ccccc2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4S/c1-24-11-6-9-19(15-24)16-25(12-10-18-7-4-3-5-8-18)17-20-13-22-21(26-2)23-14-20/h3-5,7-8,13-14,19H,6,9-12,15-17H2,1-2H3
• InChIKey: BBHBBNFXMQSGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine
• IUPAC传统名: [(1-methylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(2-phenylethyl)amine
• 别名: N-[(1-methyl-3-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): -1.4146783
• LogD (pH = 7.4): 1.3261834
• Log P: 3.8402333
• 摩尔折射率: 113.5078 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: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7