1-[1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 652215
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H23N5O/c1-14(24)23-8-4-16-17(21-13-20-16)18(23)5-9-22(10-6-18)12-15-3-2-7-19-11-15/h2-3,7,11,13H,4-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: WIGHFFLSEKUOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(pyridin-3-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'-(pyridin-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9539943
• LogD (pH = 7.4): -1.0038921
• Log P: -0.40251908
• 摩尔折射率: 92.5486 cm^3
• 极化性: 35.523125 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: -0.48
• LOG S: -1.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2