2-methyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 677685
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-13-11-17(22)16(12-19-13)18(23)21-5-3-15(4-6-21)14(2)20-7-9-24-10-8-20/h11-12,14-15H,3-10H2,1-2H3,(H,19,22)
• InChIKey: HDSGIQVMZBIREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-4-one
• 别名: 2-methyl-5-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5524983
• LogD (pH = 7.4): 0.0631001
• Log P: 0.38895842
• 摩尔折射率: 94.8878 cm^3
• 极化性: 35.860207 Å^3
• 极化表面积: 61.88 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: -0.74
• LOG S: -2.31
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3