3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3-methylpiperidine

• ChemBase编号: 478307
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O3/c1-3-16-6-7-17(22-16)20(24)23-10-4-9-21(2,13-23)12-15-5-8-18-19(11-15)26-14-25-18/h5-8,11,22H,3-4,9-10,12-14H2,1-2H3
• InChIKey: XTRPSLWMSIUGFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.788153
• LogD (pH = 7.4): 3.788153
• Log P: 3.7881532
• 摩尔折射率: 100.7144 cm^3
• 极化性: 38.696358 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.31
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4