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

• ChemBase编号: 455212
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-14-16(6-8-21-14)19(23)22-9-3-7-20(2,12-22)11-15-4-5-17-18(10-15)25-13-24-17/h4-6,8,10,21H,3,7,9,11-13H2,1-2H3
• InChIKey: UECVETCXIBNLAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3456295
• LogD (pH = 7.4): 3.3456297
• Log P: 3.3456297
• 摩尔折射率: 96.3129 cm^3
• 极化性: 36.857334 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 2.81
• LOG S: -5.24
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3