5-butyl-1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 482716
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)CC1COCC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)CC1COCC1)nc[nH]2
• InChI: InChI=1S/C19H32N4O/c1-2-3-8-23-9-4-17-18(21-15-20-17)19(23)6-10-22(11-7-19)13-16-5-12-24-14-16/h15-16H,2-14H2,1H3,(H,20,21)
• InChIKey: WLPBLQLPHTUNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(oxolan-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(tetrahydrofuran-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8569171
• LogD (pH = 7.4): -1.0068396
• Log P: 1.2064598
• 摩尔折射率: 98.289 cm^3
• 极化性: 38.085175 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.01
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5