N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 582684
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(ncccn1)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)CNc1ncccn1
• InChI: InChI=1S/C18H24N4/c1-2-6-16(7-3-1)9-13-22-12-4-8-17(15-22)14-21-18-19-10-5-11-20-18/h1-3,5-7,10-11,17H,4,8-9,12-15H2,(H,19,20,21)
• InChIKey: QGJNJLAOFKHNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine
• 别名: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.703828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53354573
• LogD (pH = 7.4): 0.97868174
• Log P: 2.7433975
• 摩尔折射率: 92.4 cm^3
• 极化性: 34.745953 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.25
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6