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

• ChemBase编号: 842617
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O2/c1-29-14-20(28)27-11-8-18-21(24-15-23-18)22(27)9-12-26(13-10-22)19-7-6-16-4-2-3-5-17(16)25-19/h2-7,15H,8-14H2,1H3,(H,23,24)
• InChIKey: BWVDAIGZTCANTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65433335
• LogD (pH = 7.4): 1.5375756
• Log P: 1.5597911
• 摩尔折射率: 111.2796 cm^3
• 极化性: 43.336704 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.56
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3