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

• ChemBase编号: 656632
• 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)C)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-16(28)27-11-7-20-21(25-15-24-20)22(27)8-12-26(13-9-22)14-17-6-10-23-19-5-3-2-4-18(17)19/h2-6,10,15H,7-9,11-14H2,1H3,(H,24,25)
• InChIKey: FHENHNNBSSLXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3085644
• LogD (pH = 7.4): -0.39144644
• Log P: 0.972808
• 摩尔折射率: 108.6268 cm^3
• 极化性: 43.050575 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2