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

• ChemBase编号: 795019
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H26N4O/c1-21-10-4-8-17(21)19(24)23-11-3-7-16(14-23)18-20-9-12-22(18)13-15-5-2-6-15/h4,8-10,12,15-16H,2-3,5-7,11,13-14H2,1H3
• InChIKey: LFKSAVNUUREEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-[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): 1.7071887
• LogD (pH = 7.4): 2.3450425
• Log P: 2.3738258
• 摩尔折射率: 94.9402 cm^3
• 极化性: 35.918087 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: 0.71
• LOG S: -2.19
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4