1-[1'-(3-hydroxypyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 501781
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2
• InChI: InChI=1S/C19H23N5O3/c1-2-15(26)24-9-5-13-17(22-12-21-13)19(24)6-10-23(11-7-19)18(27)16-14(25)4-3-8-20-16/h3-4,8,12,25H,2,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: ZWZRNBFHOYDSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-hydroxypyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(3-hydroxypyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 2-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.54803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.076049745
• LogD (pH = 7.4): 0.12987073
• Log P: 0.2355017
• 摩尔折射率: 99.1135 cm^3
• 极化性: 37.502827 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2