5-phenoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 446388
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O3/c26-22(20-11-12-21(28-20)27-19-9-2-1-3-10-19)24-18-8-6-14-25(16-18)15-17-7-4-5-13-23-17/h1-5,7,9-13,18H,6,8,14-16H2,(H,24,26)
• InChIKey: DONFTWOQBCPXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-phenoxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide
• 别名: 5-phenoxy-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.964451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8893603
• LogD (pH = 7.4): 2.7351205
• Log P: 2.7698686
• 摩尔折射率: 105.0819 cm^3
• 极化性: 40.90279 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.14
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6