1-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 521923
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C22H26N2O3/c1-14-19(15(2)23-20(14)16(3)25)21(27)24-12-10-22(11-13-24,17(4)26)18-8-6-5-7-9-18/h5-9,23H,10-13H2,1-4H3
• InChIKey: RXRBSXGYIAOUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
• 别名: 1-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.4712305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.634308
• LogD (pH = 7.4): 2.634305
• Log P: 2.634308
• 摩尔折射率: 106.6888 cm^3
• 极化性: 39.96786 Å^3
• 极化表面积: 70.24 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: 2.21
• LOG S: -3.76
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4