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

• ChemBase编号: 776441
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C18H21N5O2/c1-13(24)23-9-4-15-16(21-12-20-15)18(23)5-10-22(11-6-18)17(25)14-2-7-19-8-3-14/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,21)
• InChIKey: GKQMBXQWAAXGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5033506
• LogD (pH = 7.4): -1.0580542
• Log P: -1.0459235
• 摩尔折射率: 92.8777 cm^3
• 极化性: 35.022945 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.04
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1