1-methyl-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 699485
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc(=O)n(cc1)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H25N3O3/c1-19-10-5-15(13-16(19)22)18(24)21-11-6-14(7-12-21)17(23)20-8-3-2-4-9-20/h5,10,13-14H,2-4,6-9,11-12H2,1H3
• InChIKey: ZRYDCXHGJODZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-4-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1201141
• LogD (pH = 7.4): -0.120112374
• Log P: -0.12011235
• 摩尔折射率: 92.6963 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.82
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2