N-(3,4-dimethoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 553620
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(N2CC(Nc3cc(c(cc3)OC)OC)CCC2)nc(ccn1)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)c1nccc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-8-9-19-18(20-13)22-10-4-5-15(12-22)21-14-6-7-16(23-2)17(11-14)24-3/h6-9,11,15,21H,4-5,10,12H2,1-3H3
• InChIKey: GFNOJIXKURZILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-(4-methyl-2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1924725
• LogD (pH = 7.4): 2.3895764
• Log P: 2.3926566
• Molar Refractivity: 96.1088 cm^3
• Polarizability: 35.69365 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.86
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5