1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 768331
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-5-23-13(2)11-16(14(23)3)19(25)22-9-6-7-15(12-22)17(24)18-20-8-10-21(18)4/h8,10-11,15H,5-7,9,12H2,1-4H3
• InChIKey: NQGDWRVJLUPCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.780546
• LogD (pH = 7.4): 1.7965287
• Log P: 1.7967371
• 摩尔折射率: 99.007 cm^3
• 极化性: 36.568 Å^3
• 极化表面积: 60.13 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: 0
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4