1'-(3-methoxy-4-methylbenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 573285
• 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)c1cc(c(cc1)C)OC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)OC)C)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-4-10-26-11-7-18-20(24-15-23-18)22(26)8-12-25(13-9-22)21(27)17-6-5-16(2)19(14-17)28-3/h5-6,14-15H,4,7-13H2,1-3H3,(H,23,24)
• InChIKey: ILABEUPJADEENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-methoxy-4-methylbenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-methoxy-4-methylbenzoyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-methoxy-4-methylbenzoyl)-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): -0.077614486
• LogD (pH = 7.4): 1.4699575
• Log P: 2.1799352
• 摩尔折射率: 111.5404 cm^3
• 极化性: 42.253773 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4