methyl 5-oxo-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pentanoate

• ChemBase编号: 356774
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)16-9-11-17(12-10-16)21-18-6-5-13-22(14-18)19(23)7-4-8-20(24)25-3/h9-12,15,18,21H,4-8,13-14H2,1-3H3
• InChIKey: JMWSVRYVRLXDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 5-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7540472
• LogD (pH = 7.4): 2.816603
• Log P: 2.817462
• 摩尔折射率: 100.2075 cm^3
• 极化性: 38.416187 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6