3-{[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 367359
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c27-21(19-14-22(19)7-1-2-8-22)25-11-5-18(6-12-25)20-24-10-13-26(20)16-17-4-3-9-23-15-17/h3-4,9-10,13,15,18-19H,1-2,5-8,11-12,14,16H2
• InChIKey: UTGIYLUICRCIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 3-({2-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3853452
• LogD (pH = 7.4): 2.1832783
• Log P: 2.2141113
• 摩尔折射率: 104.6261 cm^3
• 极化性: 40.55895 Å^3
• 极化表面积: 51.02 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: 2.03
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4