3-(1H-1,3-benzodiazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 714867
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCn1cnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-25-10-6-17-20(23-14-22-17)21(25)8-12-26(13-9-21)19(28)7-11-27-15-24-16-4-2-3-5-18(16)27/h2-5,14-15H,6-13H2,1H3,(H,22,23)
• InChIKey: HVAFDKSACRMYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5491338
• LogD (pH = 7.4): 0.15470654
• Log P: 0.512202
• 摩尔折射率: 108.0984 cm^3
• 极化性: 42.50656 Å^3
• 极化表面积: 70.05 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: 1.43
• LOG S: -3.18
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3