4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 771858
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(n(cnc1)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cn1cncc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H20N4/c1-18-12-17-10-15(18)11-19-8-4-14(5-9-19)13-2-6-16-7-3-13/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3
• InChIKey: QCMANLVOBWWCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5362371
• LogD (pH = 7.4): 0.17588292
• Log P: 0.99336654
• 摩尔折射率: 76.9584 cm^3
• 极化性: 29.368504 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.08
• LOG S: 0.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3