1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 687614
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C22H32N6O2/c1-3-26-12-14-28(15-13-26)22(29)18-4-6-20(7-5-18)27-10-8-19(9-11-27)23-16-21-17(2)24-30-25-21/h4-7,19,23H,3,8-16H2,1-2H3
• InChIKey: CRRPWYIWVYTBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2334461
• LogD (pH = 7.4): -0.03396505
• Log P: 0.7531283
• Molar Refractivity: 119.366 cm^3
• Polarizability: 44.470367 Å^3
• Polar Surface Area: 77.74 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: 1.96
• LOG S: -2.65
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 5