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

• ChemBase编号: 705128
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)NCc2ncccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccn1
• InChI: InChI=1S/C17H21N3O2/c21-17(19-11-15-6-1-2-8-18-15)14-5-3-9-20(12-14)13-16-7-4-10-22-16/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,19,21)
• InChIKey: BQLZZVDHZBEHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7199284
• LogD (pH = 7.4): 0.03485877
• Log P: 1.2089133
• 摩尔折射率: 83.8719 cm^3
• 极化性: 32.621235 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.45
• LOG S: -1.32
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5