1-(5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 384049
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(cn(c(c1)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O3/c1-16(25)18-10-19(23(3)12-18)13-24-8-4-7-22(2,14-24)11-17-5-6-20-21(9-17)27-15-26-20/h5-6,9-10,12H,4,7-8,11,13-15H2,1-3H3
• InChIKey: KMVZDLXCAGJNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1822714
• LogD (pH = 7.4): 2.9201834
• Log P: 3.4907973
• 摩尔折射率: 106.0111 cm^3
• 极化性: 41.042355 Å^3
• 极化表面积: 43.7 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.73
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5