1-ethyl-4-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 444752
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C18H27N3O3/c1-2-19-8-3-14(13-17(19)23)18(24)21-9-4-15(5-10-21)20-11-6-16(22)7-12-20/h3,8,13,15-16,22H,2,4-7,9-12H2,1H3
• InChIKey: HBIUFPCAJRSQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.231296
• LogD (pH = 7.4): -2.688436
• Log P: -0.98232496
• 摩尔折射率: 94.4808 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 64.09 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: -0.84
• LOG S: -2.22
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3