N'-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase编号: 790334
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCCN(C1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,3)16-8-6-14(7-9-16)12-22-10-4-5-15(13-22)11-21-18(24)17(20)23/h6-9,15H,4-5,10-13H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: GZQGMMRNXVUCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• 别名: N-{[1-(4-tert-butylbenzyl)piperidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.318828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0318153
• LogD (pH = 7.4): 0.5831258
• Log P: 2.1445322
• 摩尔折射率: 96.4285 cm^3
• 极化性: 37.399906 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.6
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6