methyl (2S)-4-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]pentanoate

• ChemBase编号: 214707
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C(=O)(N1CCC(CC1)C)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCC(CC1)C)CC(C)C
• InChI: InChI=1S/C14H26N2O3/c1-10(2)9-12(13(17)19-4)15-14(18)16-7-5-11(3)6-8-16/h10-12H,5-9H2,1-4H3,(H,15,18)/t12-/m0/s1
• InChIKey: KSKDMRCVMVAMNI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-(4-methylpiperidine-1-carbonylamino)pentanoate

登记号

• PubChem SID: 164270617
• PubChem CID: 944347

理论计算性质

• Acid pKa: 15.058573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8913312
• LogD (pH = 7.4): 1.8913313
• Log P: 1.8913313
• 摩尔折射率: 73.5445 cm^3
• 极化性: 28.917408 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds