5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 437025
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-16-4-3-14(11-19-16)17(22)20-8-5-15(6-9-20)23-12-13-2-1-7-18-10-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,19,21)
• InChIKey: CISZWUFHJWNPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49984124
• LogD (pH = 7.4): -0.44076326
• Log P: -0.43968794
• 摩尔折射率: 86.5913 cm^3
• 极化性: 32.70988 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -0.86
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4