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

• ChemBase编号: 621529
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-2-21-9-5-16(12-18(21)23)19(24)22-10-6-17(7-11-22)25-14-15-4-3-8-20-13-15/h3-5,8-9,12-13,17H,2,6-7,10-11,14H2,1H3
• InChIKey: JJQNSKYHICCQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08064596
• LogD (pH = 7.4): 0.1399707
• Log P: 0.1407961
• 摩尔折射率: 96.2366 cm^3
• 极化性: 36.384415 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5