methyl 5-{3-[benzyl(methyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 333699
• 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(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H28N2O3/c1-20(14-16-8-4-3-5-9-16)17-10-7-13-21(15-17)18(22)11-6-12-19(23)24-2/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: WFGQDAYOKMJJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0136178
• LogD (pH = 7.4): 0.6785257
• Log P: 2.0410714
• 摩尔折射率: 94.3656 cm^3
• 极化性: 37.036057 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7