4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 724269
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2n(ccc2)C)CC1)CC1CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H26N4O/c1-21-10-3-6-17(21)19(24)22-11-7-16(8-12-22)18-20-9-13-23(18)14-15-4-2-5-15/h3,6,9-10,13,15-16H,2,4-5,7-8,11-12,14H2,1H3
• InChIKey: XTUZCDJCBSNAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5375663
• LogD (pH = 7.4): 2.1874008
• Log P: 2.2179184
• 摩尔折射率: 95.0942 cm^3
• 极化性: 35.91818 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 0.66
• LOG S: -2.14
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4