2-methoxy-1-{4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 440217
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)C2CN(C(=O)C3CCN(C(=O)COC)CC3)CCC2)n(ccn1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H28N4O4/c1-21-11-7-20-18(21)17(25)15-4-3-8-23(12-15)19(26)14-5-9-22(10-6-14)16(24)13-27-2/h7,11,14-15H,3-6,8-10,12-13H2,1-2H3
• InChIKey: DBJOFFNTVBPAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: (1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.69409
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5937213
• LogD (pH = 7.4): -0.57773787
• Log P: -0.5775295
• 摩尔折射率: 100.0839 cm^3
• 极化性: 38.3147 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.87
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5