1-(2-methoxyacetyl)-N-methyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 462993
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1nc2c(cc1)cccc2)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-22(13-17-8-7-15-5-3-4-6-18(15)21-17)20(25)16-9-11-23(12-10-16)19(24)14-26-2/h3-8,16H,9-14H2,1-2H3
• InChIKey: KKGOTRPCGQVHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-methyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-methyl-N-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-methyl-N-(2-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91548645
• LogD (pH = 7.4): 0.9200042
• Log P: 0.92006207
• 摩尔折射率: 98.7219 cm^3
• 极化性: 39.574337 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5