1-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 398941
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H26N2O3/c1-17-7-5-11-21(25)23(17)14-12-20(24)22-13-6-10-19(15-22)26-16-18-8-3-2-4-9-18/h2-5,7-9,11,19H,6,10,12-16H2,1H3
• InChIKey: QBDPKUFWCSTCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9410783
• LogD (pH = 7.4): 1.9410784
• Log P: 1.9410784
• 摩尔折射率: 104.028 cm^3
• 极化性: 39.11541 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: 2.38
• LOG S: -3.82
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6