4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 778404
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N2O4/c1-24(12-16-7-8-20-21(11-16)30-15-29-20)9-4-10-26(14-24)23(28)19-13-25-22(27)18-6-3-2-5-17(18)19/h2-3,5-8,11,13H,4,9-10,12,14-15H2,1H3,(H,25,27)
• InChIKey: GVNPBUFAWQVMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2506707
• LogD (pH = 7.4): 3.250647
• Log P: 3.2506723
• 摩尔折射率: 112.5252 cm^3
• 极化性: 43.211315 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: 3.62
• LOG S: -5.71
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3