6-(4,4-dimethylpiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 600599
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)(C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)20-23-11-15-27(20)12-5-10-24-21(28)18-6-7-19(25-16-18)26-13-8-22(3,4)9-14-26/h6-7,11,15-17H,5,8-10,12-14H2,1-4H3,(H,24,28)
• InChIKey: BYYFVPGDTQFBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4,4-dimethylpiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4,4-dimethylpiperidin-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4,4-dimethylpiperidin-1-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.242206
• LogD (pH = 7.4): 3.1438653
• Log P: 3.303297
• 摩尔折射率: 114.232 cm^3
• 极化性: 42.942196 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7