2-methoxy-2-phenyl-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 640219
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C(c1ccccc1)OC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C(c1ccccc1)OC)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-3-12-26-13-9-18-20(24-16-23-18)22(26)10-14-25(15-11-22)21(27)19(28-2)17-7-5-4-6-8-17/h4-8,16,19H,3,9-15H2,1-2H3,(H,23,24)
• InChIKey: OCYRHARKHATIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[methoxy(phenyl)acetyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5417194
• LogD (pH = 7.4): 1.008165
• Log P: 1.7323184
• 摩尔折射率: 110.1768 cm^3
• 极化性: 42.55832 Å^3
• 极化表面积: 61.46 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: 2.98
• LOG S: -4.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5