1-ethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 539095
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O3/c1-2-24-13-7-18(16-21(24)28)22(29)26-14-8-20(9-15-26)27-12-5-6-19(17-27)23(30)25-10-3-4-11-25/h7,13,16,19-20H,2-6,8-12,14-15,17H2,1H3
• InChIKey: ZYEDZWDFIXEROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4141054
• LogD (pH = 7.4): -2.1408622
• Log P: -0.025159474
• 摩尔折射率: 118.141 cm^3
• 极化性: 44.85561 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.64
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4