N-benzyl-1-(2-ethylpyrimidine-5-carbonyl)-N-methylpiperidin-4-amine

• ChemBase编号: 497626
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCC(N(Cc2ccccc2)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-3-19-21-13-17(14-22-19)20(25)24-11-9-18(10-12-24)23(2)15-16-7-5-4-6-8-16/h4-8,13-14,18H,3,9-12,15H2,1-2H3
• InChIKey: KGUWFDHKKRZSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-ethylpyrimidine-5-carbonyl)-N-methylpiperidin-4-amine
• IUPAC传统名: N-benzyl-1-(2-ethylpyrimidine-5-carbonyl)-N-methylpiperidin-4-amine
• 别名: N-benzyl-1-[(2-ethylpyrimidin-5-yl)carbonyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2641871
• LogD (pH = 7.4): 0.14330646
• Log P: 2.212543
• 摩尔折射率: 100.9091 cm^3
• 极化性: 38.263584 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5