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

• ChemBase编号: 329887
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1ncccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-2-17(25)24-10-6-16-18(22-14-21-16)19(24)7-11-23(12-8-19)13-15-5-3-4-9-20-15/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,22)
• InChIKey: WCPGGMXLWPOJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4538041
• LogD (pH = 7.4): 0.18947297
• Log P: 0.37948865
• 摩尔折射率: 96.6533 cm^3
• 极化性: 37.364723 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3