4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine

• ChemBase编号: 694590
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(ncc1)C1CCN(CC1)CCCn1c(ncc1)C)CC1CCC1
• Canonical SMILES: Cc1nccn1CCCN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H31N5/c1-17-21-8-14-24(17)11-3-10-23-12-6-19(7-13-23)20-22-9-15-25(20)16-18-4-2-5-18/h8-9,14-15,18-19H,2-7,10-13,16H2,1H3
• InChIKey: QYAHUUUZGFDJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[3-(2-methylimidazol-1-yl)propyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.898049
• LogD (pH = 7.4): -0.17189792
• Log P: 2.0032396
• 摩尔折射率: 101.8661 cm^3
• 极化性: 39.08662 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.48
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7