3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 396375
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H28N4O/c1-14-11-17(12-15(2)20-14)19(24)23-9-7-22(8-10-23)18-13-21-5-3-16(18)4-6-21/h11-12,16,18H,3-10,13H2,1-2H3
• InChIKey: GOQPWMWEWPYORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-[4-(2,6-dimethylisonicotinoyl)piperazin-1-yl]quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2297602
• LogD (pH = 7.4): -1.3923844
• Log P: 0.5390747
• 摩尔折射率: 95.9763 cm^3
• 极化性: 36.91624 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2