6-methyl-1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 425314
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H25N3O3/c1-16-4-2-6-20(25)23(16)13-9-19(24)22-11-7-18(8-12-22)26-15-17-5-3-10-21-14-17/h2-6,10,14,18H,7-9,11-13,15H2,1H3
• InChIKey: XTCIERNOSJTMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2058538
• LogD (pH = 7.4): 0.26517764
• Log P: 0.266003
• 摩尔折射率: 102.0919 cm^3
• 极化性: 38.22292 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.31
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6