N-(2,5-dimethylphenyl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanediamide

• ChemBase编号: 827406
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H31N3O3/c1-15-7-8-16(2)18(12-15)22-20(26)13-19(25)21-9-5-11-23-10-4-3-6-17(23)14-24/h7-8,12,17,24H,3-6,9-11,13-14H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NBWNNZVCYBMXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}malonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.184704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3769294
• LogD (pH = 7.4): 0.19548938
• Log P: 1.8453963
• 摩尔折射率: 105.0554 cm^3
• 极化性: 39.780987 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8