2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 644683
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: C1CCC(CC1)n1cncc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H26N4/c1-2-7-16(8-3-1)23-15-20-13-17(23)14-22-12-6-10-19(22)18-9-4-5-11-21-18/h4-5,9,11,13,15-16,19H,1-3,6-8,10,12,14H2
• InChIKey: NYICGRMPXPJVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(3-cyclohexylimidazol-4-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3773569
• LogD (pH = 7.4): 2.791578
• Log P: 2.9451466
• 摩尔折射率: 92.5637 cm^3
• 极化性: 36.08922 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -0.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4