5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 678731
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-20(9-13-3-4-16-17(7-13)27-12-26-16)5-2-6-23(11-20)19(25)14-8-15(21)18(24)22-10-14/h3-4,7-8,10H,2,5-6,9,11-12H2,1H3,(H,22,24)
• InChIKey: FBVBWWDHJSXIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3-chloro-1H-pyridin-2-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-3-chloropyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5479853
• LogD (pH = 7.4): 2.5425732
• Log P: 2.5480568
• 摩尔折射率: 101.926 cm^3
• 极化性: 39.099762 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.58
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3