6-methyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 391646
• 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)Oc2cnccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c1-12-9-13(10-16(21)19-12)17(22)20-7-4-14(5-8-20)23-15-3-2-6-18-11-15/h2-3,6,9-11,14H,4-5,7-8H2,1H3,(H,19,21)
• InChIKey: DQWROIIQTSIHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33930704
• LogD (pH = 7.4): -0.27211517
• Log P: -0.2710632
• 摩尔折射率: 87.3065 cm^3
• 极化性: 32.700928 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3