methyl 5-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 476578
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-16-10-9-14(12-17(16)25-2)20-15-6-5-11-21(13-15)18(22)7-4-8-19(23)26-3/h9-10,12,15,20H,4-8,11,13H2,1-3H3
• InChIKey: KURJJYXWHOCCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1373482
• LogD (pH = 7.4): 1.2553761
• Log P: 1.2571102
• 摩尔折射率: 98.9431 cm^3
• 极化性: 38.043915 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6