3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 728602
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H22N4O/c22-17(15-4-1-7-18-15)21-9-2-3-14(12-21)16-19-8-10-20(16)11-13-5-6-13/h1,4,7-8,10,13-14,18H,2-3,5-6,9,11-12H2
• InChIKey: NOTBTBFPXBEAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.759834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.038944
• LogD (pH = 7.4): 1.6767976
• Log P: 1.7055812
• 摩尔折射率: 85.4425 cm^3
• 极化性: 32.31885 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.42
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4