1-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 831798
• 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(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H26N2O3/c1-17-7-9-19(10-8-17)26-16-18-5-4-13-23(15-18)21(25)11-14-22-12-3-2-6-20(22)24/h2-3,6-10,12,18H,4-5,11,13-16H2,1H3
• InChIKey: STZLDPLMCAOGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-(3-{3-[(4-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: 39.027245 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