3-methyl-3-phenyl-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase编号: 564406
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: N1(C(=O)c2c[nH]cc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H20N2O/c1-17(15-6-3-2-4-7-15)9-5-11-19(13-17)16(20)14-8-10-18-12-14/h2-4,6-8,10,12,18H,5,9,11,13H2,1H3
• InChIKey: GXMIACDGDOVEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-(1H-pyrrole-3-carbonyl)piperidine
• 别名: 3-methyl-3-phenyl-1-(1H-pyrrol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.706667
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0782661
• LogD (pH = 7.4): 3.0782661
• Log P: 3.0782661
• 摩尔折射率: 80.7953 cm^3
• 极化性: 30.792736 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2