2-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 416191
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C22H27N3O4/c1-15-9-20(26)25(23-16(15)2)12-21(27)24-8-4-7-22(3,13-24)11-17-5-6-18-19(10-17)29-14-28-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3
• InChIKey: OYPJVBJUHVWCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.610213
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2356677
• LogD (pH = 7.4): 2.2356677
• Log P: 2.2356677
• 摩尔折射率: 108.866 cm^3
• 极化性: 41.879948 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -6.06
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4