N-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 817370
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(N2CC(N(Cc3ccccc3)C)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4/c1-4-18-13-21-16(2)22-20(18)24-12-8-11-19(15-24)23(3)14-17-9-6-5-7-10-17/h5-7,9-10,13,19H,4,8,11-12,14-15H2,1-3H3
• InChIKey: VWCWAUZOXXHBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.467033
• LogD (pH = 7.4): 2.596103
• Log P: 4.4660406
• 摩尔折射率: 101.5739 cm^3
• 极化性: 38.3504 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5