3-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-ol

• ChemBase编号: 642508
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c(nccc1)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccnc1O)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-2-9-24-10-5-15-16(22-13-21-15)19(24)6-11-23(12-7-19)18(26)14-4-3-8-20-17(14)25/h3-4,8,13H,2,5-7,9-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JMTWLZZTCAFHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6540244
• LogD (pH = 7.4): 0.8838054
• Log P: 1.5474048
• 摩尔折射率: 100.1735 cm^3
• 极化性: 37.699944 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.99
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3