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

• ChemBase编号: 443377
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCC(c1ccccc1)C)nc[nH]2
• InChI: InChI=1S/C23H32N4O2/c1-18(19-6-4-3-5-7-19)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-2/h3-7,17-18H,8-16H2,1-2H3,(H,24,25)
• InChIKey: YGGVPOXMSDBIRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8903277
• LogD (pH = 7.4): -0.19489788
• Log P: 1.6612808
• 摩尔折射率: 115.0635 cm^3
• 极化性: 44.40617 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: 2.33
• LOG S: -4.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6