N-benzyl-3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 577537
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N(Cc1ccccc1)C)CCC1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-3-22-24-15-21(16-25-22)18-27-13-11-19(12-14-27)9-10-23(28)26(2)17-20-7-5-4-6-8-20/h4-8,15-16,19H,3,9-14,17-18H2,1-2H3
• InChIKey: XLGDDWPYZJVHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58031625
• LogD (pH = 7.4): 2.3698182
• Log P: 3.2105243
• 摩尔折射率: 114.3025 cm^3
• 极化性: 44.008022 Å^3
• 极化表面积: 49.33 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: 1.78
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8