5-(morpholin-4-ylmethyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-3-carboxamide

• ChemBase编号: 676709
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H25N5O3/c25-18(15-11-17(27-14-15)13-23-7-9-26-10-8-23)22-16-3-1-6-24(12-16)19-20-4-2-5-21-19/h2,4-5,11,14,16H,1,3,6-10,12-13H2,(H,22,25)
• InChIKey: YNJNLIQWRTUUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.018351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62815964
• LogD (pH = 7.4): 0.95507675
• Log P: 0.9613101
• 摩尔折射率: 102.3803 cm^3
• 极化性: 38.19275 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5