methyl 3-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]propanoate

• ChemBase编号: 321677
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: N1(CC(C(=O)NCCC(=O)OC)CCC1=O)C1CCCC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C15H24N2O4/c1-21-14(19)8-9-16-15(20)11-6-7-13(18)17(10-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,16,20)
• InChIKey: NXCYTKRWWSZQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]propanoate
• IUPAC传统名: methyl 3-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]propanoate
• 别名: methyl N-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.621594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.099612504
• LogD (pH = 7.4): 0.09961282
• Log P: 0.099612825
• 摩尔折射率: 76.5267 cm^3
• 极化性: 30.147377 Å^3
• 极化表面积: 75.71 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: 0.99
• LOG S: -2.39
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5