methyl 2-methyl-2-[3-(1-methylpiperidin-2-yl)propanamido]propanoate

• ChemBase编号: 408473
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C(C(=O)OC)(NC(=O)CCC1N(C)CCCC1)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)CCC1CCCCN1C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-14(2,13(18)19-4)15-12(17)9-8-11-7-5-6-10-16(11)3/h11H,5-10H2,1-4H3,(H,15,17)
• InChIKey: SKMSIBVDQCQPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-2-[3-(1-methylpiperidin-2-yl)propanamido]propanoate
• IUPAC传统名: methyl 2-methyl-2-[3-(1-methylpiperidin-2-yl)propanamido]propanoate
• 别名: methyl 2-methyl-2-{[3-(1-methylpiperidin-2-yl)propanoyl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 12.723802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2415953
• LogD (pH = 7.4): -0.9644193
• Log P: 1.1461009
• 摩尔折射率: 74.1191 cm^3
• 极化性: 29.298801 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6