1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 650610
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C22H28N4O3/c1-16(27)26-12-9-18-21(24-15-23-18)22(26)10-13-25(14-11-22)20(28)8-7-17-5-3-4-6-19(17)29-2/h3-6,15H,7-14H2,1-2H3,(H,23,24)
• InChIKey: PJDHCTNVARDIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 5-acetyl-1'-[3-(2-methoxyphenyl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015744986
• LogD (pH = 7.4): 0.42671734
• Log P: 0.43881178
• 摩尔折射率: 110.1502 cm^3
• 极化性: 42.318867 Å^3
• 极化表面积: 78.53 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: 1.58
• LOG S: -3.44
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4