1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 689045
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-6-4-8-18(12-16)25-15-17-7-5-11-21(13-17)20(24)14-22-10-3-2-9-19(22)23/h4,6,8,12,17H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: ZPWAAPNDGCITRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.475729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8748183
• LogD (pH = 7.4): 1.8748183
• Log P: 1.8748183
• 摩尔折射率: 97.2004 cm^3
• 极化性: 37.672333 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5