3,4,5-trimethoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide

• ChemBase ID: 373444
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(c2ncccn2)CC(NC(=O)c2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H24N4O4/c1-25-15-10-13(11-16(26-2)17(15)27-3)18(24)22-14-6-4-9-23(12-14)19-20-7-5-8-21-19/h5,7-8,10-11,14H,4,6,9,12H2,1-3H3,(H,22,24)
• InChIKey: RIUUJIAUTHIUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]benzamide
• Synonyms: 3,4,5-trimethoxy-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451716
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.702982
• LogD (pH = 7.4): 1.7051258
• Log P: 1.7051533
• Molar Refractivity: 101.7618 cm^3
• Polarizability: 38.185596 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6