N'-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase编号: 345074
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2c(ccc(c2)C)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)CNC(=O)C(=O)N)C
• InChI: InChI=1S/C17H25N3O2/c1-12-5-6-13(2)15(8-12)11-20-7-3-4-14(10-20)9-19-17(22)16(18)21/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: DRZDQROLRIDBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• 别名: N-{[1-(2,5-dimethylbenzyl)piperidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.528581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7046124
• LogD (pH = 7.4): -0.28698868
• Log P: 1.6263188
• 摩尔折射率: 87.845 cm^3
• 极化性: 33.641777 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.55
• LOG S: -2.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5