1-[1'-(quinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 766676
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-2-20(28)27-12-9-18-21(24-15-23-18)22(27)10-13-26(14-11-22)19-8-7-16-5-3-4-6-17(16)25-19/h3-8,15H,2,9-14H2,1H3,(H,23,24)
• InChIKey: GDRUJCHEUQGOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(quinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(quinolin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-quinolin-2-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5289751
• LogD (pH = 7.4): 2.4122322
• Log P: 2.4344485
• 摩尔折射率: 109.4531 cm^3
• 极化性: 42.653946 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2