2-methoxy-1-[1'-(3-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 464924
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-28-16-20(27)26-13-9-19-21(24-17-23-19)22(26)10-14-25(15-11-22)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,17H,5,8-16H2,1H3,(H,23,24)
• InChIKey: SGCWUAJYAPIDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(3-phenylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(3-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.079437
• LogD (pH = 7.4): -0.272586
• Log P: 1.3742616
• 摩尔折射率: 110.5149 cm^3
• 极化性: 42.565144 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6