1-(2-{[(3,4-dimethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 688817
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H26N4O2/c1-12-5-6-15(10-13(12)2)20-17(23)19-7-9-21-8-3-4-14(11-21)16(18)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H2,18,22)(H2,19,20,23)
• InChIKey: YGIKCGGIIRKVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3,4-dimethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(3,4-dimethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(3,4-dimethylphenyl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.970171
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2121334
• LogD (pH = 7.4): 0.5541627
• Log P: 1.5686495
• 摩尔折射率: 92.646 cm^3
• 极化性: 34.771847 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 1.53
• LOG S: -2.83
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5