1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 825569
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H26N2O3/c1-17-6-4-8-19(14-17)26-16-18-7-5-12-23(15-18)21(25)10-13-22-11-3-2-9-20(22)24/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3
• InChIKey: VFDWFWMSVHOWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-(3-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2637334
• LogD (pH = 7.4): 2.2637336
• Log P: 2.2637336
• 摩尔折射率: 103.0862 cm^3
• 极化性: 39.027905 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6