N-(furan-2-ylmethyl)-1-(2-methoxyacetyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 623867
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N(Cc1occc1)Cc1ncccc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-26-15-19(24)22-10-4-6-16(12-22)20(25)23(14-18-8-5-11-27-18)13-17-7-2-3-9-21-17/h2-3,5,7-9,11,16H,4,6,10,12-15H2,1H3
• InChIKey: ULLHSPRYYOAAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methoxyacetyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methoxyacetyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-(methoxyacetyl)-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46769154
• LogD (pH = 7.4): 0.4851349
• Log P: 0.48536223
• 摩尔折射率: 99.4932 cm^3
• 极化性: 38.55427 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.19
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7