1-(5-ethyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 647266
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-3-16-10-11-17(20-16)18(22)21-13-7-12-19(2,14-21)15-8-5-4-6-9-15/h4-6,8-11,20H,3,7,12-14H2,1-2H3
• InChIKey: ONWNWZNUNHSYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(5-ethyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 13.864784
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7203507
• LogD (pH = 7.4): 3.7203507
• Log P: 3.720351
• 摩尔折射率: 90.3465 cm^3
• 极化性: 34.40219 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.41
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3