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

• ChemBase编号: 633817
• 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(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-16(28)27-11-8-20-21(24-15-23-20)22(27)9-12-26(13-10-22)14-18-7-6-17-4-2-3-5-19(17)25-18/h2-7,15H,8-14H2,1H3,(H,23,24)
• InChIKey: OYRJEQZDVPKQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(quinolin-2-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-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1575388
• LogD (pH = 7.4): 0.6904394
• Log P: 1.0542799
• 摩尔折射率: 108.1046 cm^3
• 极化性: 43.05098 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