1-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 746910
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c12nc(cn1ccc(c2)C)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cn2c(n1)cc(cc2)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-17-9-11-25-16-20(23-22(25)12-17)15-24-10-5-8-19(14-24)21(26)13-18-6-3-2-4-7-18/h2-4,6-7,9,11-12,16,19H,5,8,10,13-15H2,1H3
• InChIKey: KXDKWPBKSLAGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9003719
• LogD (pH = 7.4): 3.4286487
• Log P: 3.688823
• 摩尔折射率: 105.499 cm^3
• 极化性: 40.263 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.47
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5