3-chloro-5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 751768
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20ClN3O2/c20-17-11-15(12-21-18(17)24)19(25)23-7-5-22(6-8-23)16-9-13-3-1-2-4-14(13)10-16/h1-4,11-12,16H,5-10H2,(H,21,24)
• InChIKey: SJLAJKNBPXIUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.253924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4322238
• LogD (pH = 7.4): 1.2567209
• Log P: 1.5281074
• 摩尔折射率: 98.8489 cm^3
• 极化性: 37.239002 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2