1-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 586311
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H19ClN2O3/c20-16-7-3-5-14(11-16)19(25)15-6-4-10-21(12-15)18(24)13-22-9-2-1-8-17(22)23/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: YPRXNKSRLYYDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[3-(3-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.964442
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9462327
• LogD (pH = 7.4): 1.9462327
• Log P: 1.9462327
• 摩尔折射率: 97.492 cm^3
• 极化性: 36.690308 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4