1'-(2,6-dimethoxybenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 647909
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)OC
• InChI: InChI=1S/C20H26N4O3/c1-23-10-7-14-18(22-13-21-14)20(23)8-11-24(12-9-20)19(25)17-15(26-2)5-4-6-16(17)27-3/h4-6,13H,7-12H2,1-3H3,(H,21,22)
• InChIKey: JGIAXCMBMMFYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,6-dimethoxybenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,6-dimethoxybenzoyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,6-dimethoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0656549
• LogD (pH = 7.4): 0.31267983
• Log P: 0.62951213
• 摩尔折射率: 103.6898 cm^3
• 极化性: 39.342064 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3