4-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 458813
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1cc(=O)n(cc1)CC)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-19-12-8-14(13-16(19)21)17(22)20-10-6-5-7-15(20)9-11-18(2)3/h8,12-13,15H,4-7,9-11H2,1-3H3
• InChIKey: IZIQMIOQFQVAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6497123
• LogD (pH = 7.4): -1.1959221
• Log P: 0.66154677
• 摩尔折射率: 90.0021 cm^3
• 极化性: 34.042953 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.86
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5