1-{1'-[4-(dimethylamino)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 779413
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1ccc(N(C)C)cc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-15(27)26-11-8-18-19(23-14-22-18)21(26)9-12-25(13-10-21)20(28)16-4-6-17(7-5-16)24(2)3/h4-7,14H,8-13H2,1-3H3,(H,22,23)
• InChIKey: WUAYPWLPZQRVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(dimethylamino)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[4-(dimethylamino)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 4-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N,N-dimethylaniline

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): -0.17875406
• LogD (pH = 7.4): 0.26764795
• Log P: 0.27979288
• 摩尔折射率: 109.4632 cm^3
• 极化性: 40.72171 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2