4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase编号: 753923
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H22N4O/c22-17(15-3-6-18-11-15)20-8-4-14(5-9-20)16-19-7-10-21(16)12-13-1-2-13/h3,6-7,10-11,13-14,18H,1-2,4-5,8-9,12H2
• InChIKey: CVISTIHEBDCBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.708229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94932044
• LogD (pH = 7.4): 1.5991551
• Log P: 1.6296725
• 摩尔折射率: 85.719 cm^3
• 极化性: 32.318386 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: 0.01
• LOG S: -2.69
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4