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

• ChemBase编号: 781326
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-14-9-10-16(12-15(14)2)20-17-6-5-11-21(13-17)18(22)7-4-8-19(23)24-3/h9-10,12,17,20H,4-8,11,13H2,1-3H3
• InChIKey: BMSPLLUNKMSNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(3,4-dimethylphenyl)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): 2.5029614
• LogD (pH = 7.4): 2.597939
• Log P: 2.5992956
• 摩尔折射率: 96.0991 cm^3
• 极化性: 36.500797 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6