3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 505689
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H21ClN2O3/c21-17-11-16(12-22-19(17)25)20(26)23-10-4-7-15(13-23)18(24)9-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2,(H,22,25)
• InChIKey: URUHRGSTMMYNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[3-(3-phenylpropanoyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.24268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5905924
• LogD (pH = 7.4): 2.5851796
• Log P: 2.590663
• 摩尔折射率: 101.5533 cm^3
• 极化性: 38.519115 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5