2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 569614
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1(c(ncc1)c1ncccc1)CC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(Cn1ccnc1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-24-14-10-21(11-15-24,18-7-3-2-4-8-18)17-25-16-13-23-20(25)19-9-5-6-12-22-19/h2-9,12-13,16H,10-11,14-15,17H2,1H3
• InChIKey: HJEPDJPUFPNUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]imidazol-2-yl}pyridine
• 别名: 2-{1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.00838861
• LogD (pH = 7.4): 1.4998534
• Log P: 3.2706118
• 摩尔折射率: 111.2444 cm^3
• 极化性: 39.69585 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: 2.57
• LOG S: -2.81
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4