3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 625317
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1n(ccc1)C)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-20(12-15-6-7-17-18(11-15)25-14-24-17)8-4-10-22(13-20)19(23)16-5-3-9-21(16)2/h3,5-7,9,11H,4,8,10,12-14H2,1-2H3
• InChIKey: NIYQSJYWDNQSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2897453
• LogD (pH = 7.4): 3.2897456
• Log P: 3.2897456
• 摩尔折射率: 95.9374 cm^3
• 极化性: 36.85406 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.79
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3